(5E)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37349
• Molecular Formular: C13H13NOS2
• Molecular Mass: 263.37842
• Monoisotopic Mass: 263.04385604
• SMILES: C\1(=C/c2ccc(cc2)C(C)C)/C(=O)N=C(S1)S
• Canonical SMILES: CC(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)C
• InChI: InChI=1S/C13H13NOS2/c1-8(2)10-5-3-9(4-6-10)7-11-12(15)14-13(16)17-11/h3-8H,1-2H3,(H,14,15,16)/b11-7+
• InChIKey: ZLKBBUUMEJPMIP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[4-(propan-2-yl)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(4-isopropylphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(4-Isopropylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 100393-19-9
• MDL Number: MFCD04969047
• PubChem SID: 161000656
• PubChem CID: 1377580

CALCULATED PROPERTIES

• Acid pKa: 5.91896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8475058
• LogD (pH = 7.4): 2.9829829
• Log P: 3.9759834
• Molar Refractivity: 76.8605 cm^3
• Polarizability: 29.2363 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