(5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37391
• Molecular Formular: C16H11NOS2
• Molecular Mass: 297.39464
• Monoisotopic Mass: 297.02820598
• SMILES: C\1(=C/c2ccc(cc2)c2ccccc2)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1ccc(cc1)c1ccccc1)S
• InChI: InChI=1S/C16H11NOS2/c18-15-14(20-16(19)17-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H,17,18,19)/b14-10+
• InChIKey: VRNCZWQQVCTSAL-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(4-phenylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(Biphenyl-4-ylmethylene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 110932-40-6
• MDL Number: MFCD04969056
• PubChem SID: 161000698
• PubChem CID: 1358112

CALCULATED PROPERTIES

• Acid pKa: 6.005712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.269878
• LogD (pH = 7.4): 3.4113495
• Log P: 4.3781996
• Molar Refractivity: 87.8059 cm^3
• Polarizability: 34.792877 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false