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

C16H10ClNO2S — CID 141176190

IUPAC4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H10ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-9H,(H,19,20)
InChIKeyIPGUKUWOWWXALI-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.53
Rot. Bonds2

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

4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 141176190) has the molecular formula C16H10ClNO2S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
PubChem CID141176190
Molecular FormulaC16H10ClNO2S
Molecular Weight315.78 g/mol
Exact Mass315.01
IUPAC Name4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H10ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-9H,(H,19,20)
InChIKeyIPGUKUWOWWXALI-UHFFFAOYSA-N
XLogP4.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 78590739
Sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176189
Sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176191
4-Phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 141176192
Ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176199
but-2-enedioic acid;8-chloro-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 158101376
but-2-enedioic acid;8-chloro-6-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 161051707
Sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 174570750
4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737158
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996753
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7996754
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996756

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid (CID 141176190) is 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid is O=C(O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is IPGUKUWOWWXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-9H,(H,19,20).
What are the key properties of 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid?
4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 315.78 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 141176190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).