(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C16H12ClNO2S — CID 7996757

IUPAC(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1
InChIKeyKDHATOHQYYFMNE-HNNXBMFYSA-N
MW317.80 g/mol
LogP4.41
Rot. Bonds2

About (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 7996757) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID7996757
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1
InChIKeyKDHATOHQYYFMNE-HNNXBMFYSA-N
XLogP4.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-Chloro-phenyl)-2,3-dihydro-benzo[b][1,4]thiazepin-4-yl]-4-hydroxy-6-methyl-pyran-2-one
CID 135400389
4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
8-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026694
6-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446049
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
(R*)-3-Ethoxycarbonyl-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197561
4-Phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
CID 3268136
4-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737159
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7109740
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7109741
(2S)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7109742

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 7996757) is (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is KDHATOHQYYFMNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 317.80 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 7996757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).