3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile

• ChemBase ID: 95935
• Molecular Formular: C18H10ClF3N2S2
• Molecular Mass: 410.8636096
• Monoisotopic Mass: 409.99260267
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H10ClF3N2S2/c19-17-15(9-23)16(26-24-17)12-6-4-11(5-7-12)10-25-14-3-1-2-13(8-14)18(20,21)22/h1-8H,10H2
• InChIKey: JEIBKOUNSIRURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-1,2-thiazole-4-carbonitrile
• Synonyms: 3-chloro-5-[4-({[3-(trifluoromethyl)phenyl]thio}methyl)phenyl]isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01566511
• PubChem SID: 162082584
• PubChem CID: 616290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.393869
• LogD (pH = 7.4): 6.3938694
• Log P: 6.3938694
• Molar Refractivity: 101.9014 cm^3
• Polarizability: 38.357784 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false