3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 36987
• Molecular Formular: C9H6ClNOS2
• Molecular Mass: 243.73304
• Monoisotopic Mass: 242.9579335
• SMILES: N1(C(=O)CSC1=S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=S)SCC1=O
• InChI: InChI=1S/C9H6ClNOS2/c10-6-1-3-7(4-2-6)11-8(12)5-14-9(11)13/h1-4H,5H2
• InChIKey: JRWQAQZBEVDDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: rhodanine, 3-(4-chlorophenyl)-
• Synonyms: 3-(4-Chlorophenyl)rhodanine; 3-(4-Chlorophenyl)-2-thioxo-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 13037-55-3
• MDL Number: MFCD00022553
• PubChem SID: 161000294
• PubChem CID: 83070

CALCULATED PROPERTIES

• Acid pKa: 17.404129
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0977845
• LogD (pH = 7.4): 3.0977845
• Log P: 3.0977845
• Molar Refractivity: 63.0096 cm^3
• Polarizability: 24.728199 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false