4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate

• ChemBase ID: 84429
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: n1c(c2ccc(cc2)OC(=O)NC)scc1CCl
• Canonical SMILES: CNC(=O)Oc1ccc(cc1)c1scc(n1)CCl
• InChI: InChI=1S/C12H11ClN2O2S/c1-14-12(16)17-10-4-2-8(3-5-10)11-15-9(6-13)7-18-11/h2-5,7H,6H2,1H3,(H,14,16)
• InChIKey: YFCYXZUOLVQTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate
• IUPAC Traditional name: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate
• Synonyms: 4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl N-methylcarbamate

Database IDs

• MDL Number: MFCD01566725
• PubChem SID: 162071545
• PubChem CID: 614468

CALCULATED PROPERTIES

• Acid pKa: 14.771895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8228002
• LogD (pH = 7.4): 2.822913
• Log P: 2.8229144
• Molar Refractivity: 80.4185 cm^3
• Polarizability: 27.645874 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true