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

• ChemBase ID: 101123
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: n1c(csc1C)c1cc(N=C=O)ccc1
• Canonical SMILES: O=C=Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C11H8N2OS/c1-8-13-11(6-15-8)9-3-2-4-10(5-9)12-7-14/h2-6H,1H3
• InChIKey: FGXXZVGMPBZEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole

Database IDs

• CAS Number: 852180-41-7
• MDL Number: MFCD07368504
• PubChem SID: 162087492
• PubChem CID: 4961261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6972709
• LogD (pH = 7.4): 2.6977289
• Log P: 2.6977346
• Molar Refractivity: 59.5433 cm^3
• Polarizability: 23.111639 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%