methyl 2-amino-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 290436
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: O=C(c1c(c2ccccc2Cl)nc(N)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1c1ccccc1Cl)N
• InChI: InChI=1S/C11H9ClN2O2S/c1-16-10(15)9-8(14-11(13)17-9)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14)
• InChIKey: WWYGARGOAHUXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2-chlorophenyl)-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 2-amino-4-(2-chlorophenyl)thiazole-5-carboxylate

Database IDs

• CAS Number: 1065074-40-9
• PubChem SID: 180675967
• PubChem CID: 46738871

CALCULATED PROPERTIES

• Acid pKa: 15.113003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2603118
• LogD (pH = 7.4): 3.2603984
• Log P: 3.2603993
• Molar Refractivity: 66.8185 cm^3
• Polarizability: 26.540913 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%