3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid

C12H8ClNO4S — CID 3763524

IUPAC3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
SMILESO=Cc1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIInChI=1S/C12H8ClNO4S/c13-10-9(6-15)19-12(18)14(10)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeySGGCSXYJKYZSGF-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.12
Rot. Bonds4

About 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid

3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid (PubChem CID 3763524) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
PubChem CID3763524
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
SMILESO=Cc1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIInChI=1S/C12H8ClNO4S/c13-10-9(6-15)19-12(18)14(10)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeySGGCSXYJKYZSGF-UHFFFAOYSA-N
XLogP2.12
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid (CID 3763524) is 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid is O=Cc1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl.
What is the InChIKey of 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
The InChIKey is SGGCSXYJKYZSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c13-10-9(6-15)19-12(18)14(10)5-7-2-1-3-8(4-7)11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid?
3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid has a molecular weight of 297.72 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-formyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 3763524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).