diphenyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 87966
• Molecular Formular: C16H10ClNOS
• Molecular Mass: 299.7747
• Monoisotopic Mass: 299.01716263
• SMILES: n1c(c2ccccc2)sc(c1c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H10ClNOS/c17-15(19)14-13(11-7-3-1-4-8-11)18-16(20-14)12-9-5-2-6-10-12/h1-10H
• InChIKey: DHGZZGFKARJISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: diphenyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 2,4-Diphenyl-1,3-thiazole-5-carbonyl chloride 97%

Database IDs

• CAS Number: 857284-13-0
• MDL Number: MFCD08060520
• PubChem SID: 162075006
• PubChem CID: 7537550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0132356
• LogD (pH = 7.4): 5.0132365
• Log P: 5.0132365
• Molar Refractivity: 92.031 cm^3
• Polarizability: 33.107655 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138.5-139.5°C