4-phenyl-1,5-benzothiazepine-2-carboxylic acid

C16H11NO2S — CID 141176192

IUPAC4-phenyl-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C16H11NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-10H,(H,18,19)
InChIKeyMJEQONDHJWJDMR-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.88
Rot. Bonds2

About 4-phenyl-1,5-benzothiazepine-2-carboxylic acid

4-phenyl-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 141176192) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-phenyl-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1,5-benzothiazepine-2-carboxylic acid
PubChem CID141176192
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name4-phenyl-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1
InChIInChI=1S/C16H11NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-10H,(H,18,19)
InChIKeyMJEQONDHJWJDMR-UHFFFAOYSA-N
XLogP3.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
Sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176189
Sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176191
Ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176200
but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 159040270
Sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 174570750
(2R)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 745306
(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 745309
benzo[b][1,4]benzothiazepin-6-amine;(E)-but-2-enedioic acid
CID 44158773
benzo[b][1,4]benzothiazepin-6-amine;(Z)-but-2-enedioic acid
CID 44158774
4-(4-Chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
CID 141176190

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 4-phenyl-1,5-benzothiazepine-2-carboxylic acid (CID 141176192) is 4-phenyl-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 4-phenyl-1,5-benzothiazepine-2-carboxylic acid is O=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1.
What is the InChIKey of 4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is MJEQONDHJWJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15/h1-10H,(H,18,19).
What are the key properties of 4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
4-phenyl-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 141176192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).