4-(4-isocyanatophenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 87971
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: n1c(scc1c1ccc(cc1)N=C=O)C
• Canonical SMILES: O=C=Nc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H8N2OS/c1-8-13-11(6-15-8)9-2-4-10(5-3-9)12-7-14/h2-6H,1H3
• InChIKey: FTGJJMLYVNMJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isocyanatophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-isocyanatophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(4-Isocyanatophenyl)-2-methyl-1,3-thiazole; 4-(2-Methyl-1,3-thiazol-4-yl)phenyl isocyanate 97%

Database IDs

• CAS Number: 857283-94-4
• MDL Number: MFCD07772834
• PubChem SID: 162075011
• PubChem CID: 7164606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6972651
• LogD (pH = 7.4): 2.6977286
• Log P: 2.6977346
• Molar Refractivity: 59.5433 cm^3
• Polarizability: 23.110912 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81.5°C