2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid

C16H12N2O4S — CID 3289408

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-23-16-18-12-7-3-4-8-13(12)22-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyAWHZJPWXLMXBRW-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.26
Rot. Bonds5

About 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid

2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 3289408) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID3289408
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-23-16-18-12-7-3-4-8-13(12)22-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyAWHZJPWXLMXBRW-UHFFFAOYSA-N
XLogP3.26
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 3289408) is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSc1nc2ccccc2o1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is AWHZJPWXLMXBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-23-16-18-12-7-3-4-8-13(12)22-16/h1-8H,9H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 3289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).