5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C15H11NO3S — CID 3459174

IUPAC5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H11NO3S/c1-16-11-8-9(15(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,18,19)
InChIKeyYPKRTLLXHVVFNW-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.13
Rot. Bonds1

About 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 3459174) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID3459174
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H11NO3S/c1-16-11-8-9(15(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,18,19)
InChIKeyYPKRTLLXHVVFNW-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
10-(2-Methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4590670
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
10-(4-Fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4373362
3-(Butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
CID 4590454
4-(4-Methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
5-[(2-Fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid
CID 5307699

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 3459174) is 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is YPKRTLLXHVVFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-16-11-8-9(15(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,18,19).
What are the key properties of 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 3459174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).