2-(3-chlorophenyl)-4-isocyanato-1,3-thiazole

• ChemBase ID: 92929
• Molecular Formular: C10H5ClN2OS
• Molecular Mass: 236.6775
• Monoisotopic Mass: 235.98111147
• SMILES: n1c(c2cccc(c2)Cl)scc1N=C=O
• Canonical SMILES: O=C=Nc1csc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H5ClN2OS/c11-8-3-1-2-7(4-8)10-13-9(5-15-10)12-6-14/h1-5H
• InChIKey: CSRQTKPTVAWVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-4-isocyanato-1,3-thiazole
• IUPAC Traditional name: 2-(3-chlorophenyl)-4-isocyanato-1,3-thiazole
• Synonyms: 2-(3-Chlorophenyl)-4-isocyanato-1,3-thiazole; 2-(3-Chlorophenyl)-1,3-thiazol-4-yl isocyanate 95%

Database IDs

• CAS Number: 868755-59-3
• MDL Number: MFCD08060534
• PubChem SID: 162079627
• PubChem CID: 7537636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7648666
• LogD (pH = 7.4): 3.7648666
• Log P: 3.7648666
• Molar Refractivity: 70.5583 cm^3
• Polarizability: 22.613058 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful