2-(2-{[(3-chlorophenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 115968
• Molecular Formular: C12H10ClNO2S2
• Molecular Mass: 299.7963
• Monoisotopic Mass: 298.98414825
• SMILES: n1c(scc1CC(=O)O)SCc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClNO2S2/c13-9-3-1-2-8(4-9)6-17-12-14-10(7-18-12)5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: DVBOGSOSJIWFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3-chlorophenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(3-chlorophenyl)methyl]sulfanyl}-1,3-thiazol-4-yl)acetic acid
• Synonyms: {2-[(3-chlorobenzyl)thio]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD21091765
• PubChem SID: 162101480
• PubChem CID: 45395096

CALCULATED PROPERTIES

• Acid pKa: 3.7306533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4189324
• LogD (pH = 7.4): 0.8979696
• Log P: 4.1928444
• Molar Refractivity: 73.9008 cm^3
• Polarizability: 28.740957 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.574

Product Information

• Purity: 95%