4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid

C15H12N2O3S — CID 155520585

IUPAC4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H12N2O3S/c18-14-12-3-1-2-4-13(12)21-17(14)16-9-10-5-7-11(8-6-10)15(19)20/h1-8,16H,9H2,(H,19,20)
InChIKeyNIGXEPCYSSNLSG-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.50
Rot. Bonds4

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

4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid (PubChem CID 155520585) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
PubChem CID155520585
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNn2sc3ccccc3c2=O)cc1
InChIInChI=1S/C15H12N2O3S/c18-14-12-3-1-2-4-13(12)21-17(14)16-9-10-5-7-11(8-6-10)15(19)20/h1-8,16H,9H2,(H,19,20)
InChIKeyNIGXEPCYSSNLSG-UHFFFAOYSA-N
XLogP2.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoate
CID 155514181
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
4-[[(4-Fluorophenyl)sulfanylamino]methyl]benzoic acid
CID 144361285
3-Oxo-1,2-benzisothiazoline-6-carboxylic acid
CID 19076703
4-[(1,1-Dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 53406861
4-[(1-Methylidene-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011591
Benzoic acid;1,2-benzothiazol-3-one
CID 90353828
4-[[2-(Benzenesulfonyl)hydrazinyl]methyl]benzoic acid
CID 123400331
4-[(1,3-Dioxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 143603271
2-(6-Benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid
CID 146478449
Azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
CID 174630607
1,1-Dihydroxy-3-oxo-1,2-benzothiazole-6-carboxylic acid
CID 174919159

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid (CID 155520585) is 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNn2sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid?
The InChIKey is NIGXEPCYSSNLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-14-12-3-1-2-4-13(12)21-17(14)16-9-10-5-7-11(8-6-10)15(19)20/h1-8,16H,9H2,(H,19,20).
What are the key properties of 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid?
4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 155520585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).