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

• ChemBase ID: 96396
• Molecular Formular: C10H4ClFN2S
• Molecular Mass: 238.6685632
• Monoisotopic Mass: 237.97677504
• SMILES: s1c(c(c(n1)Cl)C#N)c1cc(ccc1)F
• Canonical SMILES: N#Cc1c(Cl)nsc1c1cccc(c1)F
• InChI: InChI=1S/C10H4ClFN2S/c11-10-8(5-13)9(15-14-10)6-2-1-3-7(12)4-6/h1-4H
• InChIKey: AORMCPNVGQGESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00110372
• PubChem SID: 162083045
• PubChem CID: 2781440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4098103
• LogD (pH = 7.4): 3.4098108
• Log P: 3.4098108
• Molar Refractivity: 58.7234 cm^3
• Polarizability: 22.570265 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true