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

C16H12N2O4S — CID 1081530

IUPAC4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-18-12-3-1-2-4-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyNLXIKGNWIULWHU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.40
Rot. Bonds4

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

4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid (PubChem CID 1081530) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
PubChem CID1081530
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-18-12-3-1-2-4-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyNLXIKGNWIULWHU-UHFFFAOYSA-N
XLogP2.40
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid (CID 1081530) is 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid is O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
The InChIKey is NLXIKGNWIULWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-18-12-3-1-2-4-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid?
4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 1081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).