4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid

C10H9NO3S — CID 83822997

IUPAC4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
SMILESO=C1CCSc2c(cccc2C(=O)O)N1
InChIInChI=1S/C10H9NO3S/c12-8-4-5-15-9-6(10(13)14)2-1-3-7(9)11-8/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKeyYWRXFTKGNCQNKC-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.82
Rot. Bonds1

About 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid

4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid (PubChem CID 83822997) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
PubChem CID83822997
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
SMILESO=C1CCSc2c(cccc2C(=O)O)N1
InChIInChI=1S/C10H9NO3S/c12-8-4-5-15-9-6(10(13)14)2-1-3-7(9)11-8/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKeyYWRXFTKGNCQNKC-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
CID 170786065
2-oxo-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-6-carboxylic acid
CID 115933758
4-oxo-2,3-dihydrothiochromene-5-carboxylic acid
CID 130039203
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclopropane]-5-carboxylic acid
CID 112577491
2,3-dihydrothieno[3,2-b]pyridine-7-carboxylic acid
CID 164820283
4-(carboxymethyl)-2-oxo-1,3-dihydroquinoxaline-5-carboxylic acid
CID 112577479
4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 112577525
2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
CID 115096444
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462
3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
3-amino-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzoic acid
CID 115934088
2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
CID 45480245

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid?
The IUPAC name of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid (CID 83822997) is 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid.
What is the SMILES notation for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid?
The canonical SMILES for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid is O=C1CCSc2c(cccc2C(=O)O)N1.
What is the InChIKey of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid?
The InChIKey is YWRXFTKGNCQNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-8-4-5-15-9-6(10(13)14)2-1-3-7(9)11-8/h1-3H,4-5H2,(H,11,12)(H,13,14).
What are the key properties of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid?
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid is sourced from PubChem (CID 83822997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).