N-(2-chloro-4,6-dimethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 240087
• Molecular Formular: C15H14ClN3OS2
• Molecular Mass: 351.87416
• Monoisotopic Mass: 351.02668176
• SMILES: c1(N(c2c(cc(cc2C)C)Cl)C(=O)C)nc(cs1)CN=C=S
• Canonical SMILES: S=C=NCc1csc(n1)N(c1c(C)cc(cc1Cl)C)C(=O)C
• InChI: InChI=1S/C15H14ClN3OS2/c1-9-4-10(2)14(13(16)5-9)19(11(3)20)15-18-12(7-22-15)6-17-8-21/h4-5,7H,6H2,1-3H3
• InChIKey: RDHFVOLKXILXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4,6-dimethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-(2-chloro-4,6-dimethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-(2-chloro-4,6-dimethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06358642
• PubChem SID: 164295997
• PubChem CID: 2517632

CALCULATED PROPERTIES

• Acid pKa: 19.291502
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.60926
• LogD (pH = 7.4): 4.60926
• Log P: 4.60926
• Molar Refractivity: 92.7449 cm^3
• Polarizability: 35.563015 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%