(2Z)-N-(4-chlorophenyl)-3-ethyl-4-methyl-2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 255991
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: c\1(=N\c2ccc(Cl)cc2)/n(c(cs1)C)CC
• Canonical SMILES: CCn1c(C)cs/c/1=N\c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClN2S/c1-3-15-9(2)8-16-12(15)14-11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3/b14-12-
• InChIKey: VXZWMMKRZSTTNP-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-(4-chlorophenyl)-3-ethyl-4-methyl-2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (2Z)-N-(4-chlorophenyl)-3-ethyl-4-methyl-1,3-thiazol-2-imine
• Synonyms: N-(4-chlorophenyl)-N-[(2Z)-3-ethyl-4-methyl-1,3-thiazol-2(3H)-ylidene]amine

Database IDs

• MDL Number: MFCD07413285
• PubChem SID: 164311901
• PubChem CID: 2140684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9138806
• LogD (pH = 7.4): 3.963103
• Log P: 3.9637694
• Molar Refractivity: 74.3443 cm^3
• Polarizability: 27.196245 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 5.704

Product Information

• Purity: 95%