3-oxo-4H-1,4-benzothiazine-6-carboxylic acid

C9H7NO3S — CID 760993

IUPAC3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C9H7NO3S/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyNBIVLYUEDPRLGI-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.43
Rot. Bonds1

About 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid

3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (PubChem CID 760993) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
PubChem CID760993
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Name3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)O)cc2N1
InChIInChI=1S/C9H7NO3S/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyNBIVLYUEDPRLGI-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
Flutiazin
CID 23647
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
2-{[(Phenylthio)acetyl]amino}benzoic acid
CID 882553
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 68475223
2-(2-p-Tolylsulfanyl-acetylamino)-benzoic acid
CID 816078
2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
CID 2385059
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (CID 760993) is 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is O=C1CSc2ccc(C(=O)O)cc2N1.
What is the InChIKey of 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is NBIVLYUEDPRLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
3-oxo-4H-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 760993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).