2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 17149
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(c2ccc(cc2)Cl)c(sc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H10ClNO2S/c1-7-14-12(10(17-7)6-11(15)16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: GIVUYMFJTCCLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(4-Chloro-phenyl)-2-methyl-thiazol-5-yl]-acetic acid

Database IDs

• CAS Number: 553630-41-4
• MDL Number: MFCD07186403
• PubChem SID: 160980456
• PubChem CID: 3159627

CALCULATED PROPERTIES

• Acid pKa: 4.47778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0948303
• LogD (pH = 7.4): 0.32970595
• Log P: 3.1624115
• Molar Refractivity: 66.3678 cm^3
• Polarizability: 26.885517 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false