3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 83230
• Molecular Formular: C10H4Cl2N2S
• Molecular Mass: 255.12316
• Monoisotopic Mass: 253.9472245
• SMILES: s1c(c(c(n1)Cl)C#N)c1c(cccc1)Cl
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccccc1Cl
• InChI: InChI=1S/C10H4Cl2N2S/c11-8-4-2-1-3-6(8)9-7(5-13)10(12)14-15-9/h1-4H
• InChIKey: KHYRAPWFEGVYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-chloro-5-(2-chlorophenyl)isothiazole-4-carbonitrile

Database IDs

• CAS Number: 28989-25-5
• MDL Number: MFCD00174056
• PubChem SID: 162070349
• PubChem CID: 2779902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.871153
• LogD (pH = 7.4): 3.8711534
• Log P: 3.8711534
• Molar Refractivity: 63.3118 cm^3
• Polarizability: 24.772327 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true