8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid

C15H11NO3S — CID 118373184

IUPAC8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)Nc1cc(C(=O)O)ccc1S2
InChIInChI=1S/C15H11NO3S/c1-8-2-4-12-10(6-8)14(17)16-11-7-9(15(18)19)3-5-13(11)20-12/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyAKGSBDFAGFINIU-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.41
Rot. Bonds1

About 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid

8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 118373184) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID118373184
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)Nc1cc(C(=O)O)ccc1S2
InChIInChI=1S/C15H11NO3S/c1-8-2-4-12-10(6-8)14(17)16-11-7-9(15(18)19)3-5-13(11)20-12/h2-7H,1H3,(H,16,17)(H,18,19)
InChIKeyAKGSBDFAGFINIU-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 6043558
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;2,3-dioxo-1H-indole-5-carboxylic acid
CID 158902118
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
2-[4-(carboxymethyl)-5-hydroxy-2-methylphenyl]acetic acid;5-methyl-1H-indole-2,3-dione
CID 157361158
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
CID 161290050

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 118373184) is 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is Cc1ccc2c(c1)C(=O)Nc1cc(C(=O)O)ccc1S2.
What is the InChIKey of 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is AKGSBDFAGFINIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-8-2-4-12-10(6-8)14(17)16-11-7-9(15(18)19)3-5-13(11)20-12/h2-7H,1H3,(H,16,17)(H,18,19).
What are the key properties of 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid?
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 118373184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).