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

C16H12N2O3S2 — CID 742352

IUPAC4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyARVQDURBWHSEPA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.73
Rot. Bonds5

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

4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 742352) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID742352
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyARVQDURBWHSEPA-UHFFFAOYSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 742352) is 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSc1nc2ccccc2s1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is ARVQDURBWHSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 344.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 742352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).