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

C10H9NO3S — CID 3507590

IUPAC2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESCC1Sc2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C10H9NO3S/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyQSSXMCACTGDTCK-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.82
Rot. Bonds1

About 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid

2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (PubChem CID 3507590) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
PubChem CID3507590
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
SMILESCC1Sc2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C10H9NO3S/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyQSSXMCACTGDTCK-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

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
Flutiazin
CID 23647
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
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
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 68475223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid (CID 3507590) is 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is CC1Sc2ccc(C(=O)O)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is QSSXMCACTGDTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid?
2-methyl-3-oxo-4H-1,4-benzothiazine-6-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 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 3507590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).