Molecular formula
C25H21ClN4O4S2

SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C5=CC=C(C=C5)CN.Cl

Fragrance
Odorless	65.79%
Cooked	31.4%
Savory	30.85%
Meaty	29.51%
Roasted	26.95%
Burnt	24.82%
Bitter	22.41%
Nutty	18.06%
Popcorn	16.54%
Grape	16.5%

 

Flavor
Bitter	90.89%
Odorless	33.22%
Nitrile	20.4%
Bland	19.54%
Very strong	19.24%
Indole	18.85%
Cedarleaf	18.84%
Sweet-like	18.74%
Bread crust	18.73%
Taco	18.44%

 

Odor impact est.
Odorless

pKa est.
6.43 (neutral)

Molecular weight
541.0 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
1724°C

Flash point

• 343.91 ˚C est.

• SCHEMBL20493892

N-[[2-[4-(aminomethyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;hydrochloride is primarily encountered as a specialized intermediate and scaffold in medicinal chemistry and heterocyclic synthesis. In pharmaceutical research and drug discovery, it is often evaluated as a building block for SAR exploration to access benzo[b][1,4]benzothiazepine derivatives. In synthetic chemistry, it serves as a versatile starting material or intermediate for multi-step routes toward complex heterocycles, enabling derivatization at the aminomethyl or amide sites. In academic and industrial research, it is used as a reference reagent or starting material to study reaction mechanisms and structure–property relationships of benzothiazepine-containing systems. The hydrochloride salt form may be employed to improve solubility and crystallization behavior during formulation development. Overall, use is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2.06
methanol	3.63
isopropanol	0.91
water	0.01
ethyl acetate	0.88
n-propanol	1.73
acetone	4.37
n-butanol	1.15
acetonitrile	0.75
DMF	44.19
toluene	0.13
isobutanol	0.62
1,4-dioxane	2.83
methyl acetate	1.37
THF	9.66
2-butanone	6.07
n-pentanol	0.65
sec-butanol	0.78
n-hexane	0.0
ethylene glycol	1.15
NMP	19.05
cyclohexane	0.01
DMSO	15.49
n-butyl acetate	0.77
n-octanol	0.39
chloroform	1.15
n-propyl acetate	0.75
acetic acid	4.17
dichloromethane	0.92
cyclohexanone	7.81
propylene glycol	1.83
isopropyl acetate	0.53
DMAc	39.95
2-ethoxyethanol	4.76
isopentanol	0.54
n-heptane	0.0
ethyl formate	2.56
1,2-dichloroethane	0.59
n-hexanol	0.41
2-methoxyethanol	13.48
isobutyl acetate	0.3
tetrachloromethane	0.07
n-pentyl acetate	1.31
transcutol	4.37
n-heptanol	0.6
ethylbenzene	0.05
MIBK	0.76
2-propoxyethanol	4.78
tert-butanol	0.37
MTBE	0.14
2-butoxyethanol	4.05
propionic acid	2.02
o-xylene	0.06
formic acid	5.03
diethyl ether	0.28
m-xylene	0.05
p-xylene	0.08
chlorobenzene	0.22
dimethyl carbonate	1.59
n-octane	0.0
formamide	7.69
cyclopentanone	14.63
2-pentanone	2.72
anisole	0.33
cyclopentyl methyl ether	0.53
gamma-butyrolactone	9.53
1-methoxy-2-propanol	6.6
pyridine	4.38
3-pentanone	1.4
furfural	10.5
n-dodecane	0.01
diethylene glycol	4.34
diisopropyl ether	0.03
tert-amyl alcohol	0.36
acetylacetone	3.17
n-hexadecane	0.01
acetophenone	1.03
methyl propionate	1.69
isopentyl acetate	0.56
trichloroethylene	2.21
n-nonanol	0.45
cyclohexanol	0.5
benzyl alcohol	1.1
2-ethylhexanol	0.17
isooctanol	0.36
dipropyl ether	0.22
1,2-dichlorobenzene	0.19
ethyl lactate	1.27
propylene carbonate	2.76
n-methylformamide	12.45
2-pentanol	0.29
n-pentane	0.0
1-propoxy-2-propanol	2.43
1-methoxy-2-propyl acetate	1.68
2-(2-methoxypropoxy) propanol	2.28
mesitylene	0.02
ε-caprolactone	4.86
p-cymene	0.05
epichlorohydrin	6.44
1,1,1-trichloroethane	0.22
2-aminoethanol	2.3
morpholine-4-carbaldehyde	17.46
sulfolane	12.98
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	1.33
n-hexyl acetate	1.02
isooctane	0.0
2-(2-butoxyethoxy)ethanol	3.46
sec-butyl acetate	0.32
tert-butyl acetate	0.39
decalin	0.0
glycerin	5.38
diglyme	5.92
acrylic acid	2.94
isopropyl myristate	0.28
n-butyric acid	2.8
acetyl acetate	0.55
di(2-ethylhexyl) phthalate	0.63
ethyl propionate	0.59
nitromethane	8.84
1,2-diethoxyethane	0.95
benzonitrile	1.14
trioctyl phosphate	0.47
1-bromopropane	0.18
gamma-valerolactone	32.53
n-decanol	0.28
triethyl phosphate	0.34
4-methyl-2-pentanol	0.12
propionitrile	1.1
vinylene carbonate	3.63
1,1,2-trichlorotrifluoroethane	11.39
DMS	0.77
cumene	0.03
2-octanol	0.31
2-hexanone	1.54
octyl acetate	0.55
limonene	0.06
1,2-dimethoxyethane	6.46
ethyl orthosilicate	0.27
tributyl phosphate	0.47
diacetone alcohol	1.89
N,N-dimethylaniline	0.23
acrylonitrile	2.59
aniline	0.64
1,3-propanediol	4.53
bromobenzene	0.13
dibromomethane	0.35
1,1,2,2-tetrachloroethane	1.71
2-methyl-cyclohexyl acetate	0.42
tetrabutyl urea	1.19
diisobutyl methanol	0.07
2-phenylethanol	0.83
styrene	0.07
dioctyl adipate	0.67
dimethyl sulfate	3.02
ethyl butyrate	0.59
methyl lactate	3.49
butyl lactate	2.17
diethyl carbonate	0.38
propanediol butyl ether	3.15
triethyl orthoformate	0.54
p-tert-butyltoluene	0.04
methyl 4-tert-butylbenzoate	1.27
morpholine	5.79
tert-butylamine	0.08
n-dodecanol	0.17
dimethoxymethane	6.88
ethylene carbonate	2.3
cyrene	3.91
2-ethoxyethyl acetate	2.27
2-ethylhexyl acetate	0.4
1,2,4-trichlorobenzene	0.38
4-methylpyridine	2.34
dibutyl ether	0.24
2,6-dimethyl-4-heptanol	0.07
DEF	4.0
dimethyl isosorbide	3.03
tetrachloroethylene	0.94
eugenol	2.23
triacetin	1.29
span 80	1.98
1,4-butanediol	1.34
1,1-dichloroethane	0.36
2-methyl-1-pentanol	0.38
methyl formate	7.08
2-methyl-1-butanol	0.58
n-decane	0.01
butyronitrile	1.09
3,7-dimethyl-1-octanol	0.18
1-chlorooctane	0.07
1-chlorotetradecane	0.03
n-nonane	0.01
undecane	0.01
tert-butylcyclohexane	0.0
cyclooctane	0.0
cyclopentanol	1.13
tetrahydropyran	1.34
tert-amyl methyl ether	0.16
2,5,8-trioxanonane	3.76
1-hexene	0.03
2-isopropoxyethanol	1.72
2,2,2-trifluoroethanol	1.87
methyl butyrate	1.24

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