3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid

C15H10N2O4S — CID 176514793

IUPAC3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(=O)c3ccccc3s2)c(O)c1
InChIInChI=1S/C15H10N2O4S/c18-11-7-8(14(20)21)5-6-10(11)16-15-17-13(19)9-3-1-2-4-12(9)22-15/h1-7,18H,(H,20,21)(H,16,17,19)
InChIKeyVYRVJXMZQVXAIR-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.80
Rot. Bonds3

About 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid

3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid (PubChem CID 176514793) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid
PubChem CID176514793
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(=O)c3ccccc3s2)c(O)c1
InChIInChI=1S/C15H10N2O4S/c18-11-7-8(14(20)21)5-6-10(11)16-15-17-13(19)9-3-1-2-4-12(9)22-15/h1-7,18H,(H,20,21)(H,16,17,19)
InChIKeyVYRVJXMZQVXAIR-UHFFFAOYSA-N
XLogP2.80
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
CID 82784813
2-(naphthalen-2-ylamino)-1,3-benzothiazin-4-one
CID 597901
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzoic acid
CID 63527636
3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
CID 136699974
4-oxo-2-pyridin-2-yl-1,3-benzothiazine-7-carboxylic acid
CID 22939340
2-[(2-chlorophenyl)methylamino]-1,3-benzothiazin-4-one
CID 175663483
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
CID 61465540
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
4-[(6-chloropyrazine-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 136704058
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid (CID 176514793) is 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(=O)c3ccccc3s2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid?
The InChIKey is VYRVJXMZQVXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c18-11-7-8(14(20)21)5-6-10(11)16-15-17-13(19)9-3-1-2-4-12(9)22-15/h1-7,18H,(H,20,21)(H,16,17,19).
What are the key properties of 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid?
3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid has a molecular weight of 314.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-oxo-1,3-benzothiazin-2-yl)amino]benzoic acid is sourced from PubChem (CID 176514793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).