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

• ChemBase ID: 37393
• Molecular Formular: C13H11NO2S2
• Molecular Mass: 277.36194
• Monoisotopic Mass: 277.0231206
• SMILES: C\1(=C/c2ccc(cc2)OCC=C)/C(=O)N=C(S1)S
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C13H11NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h2-6,8H,1,7H2,(H,14,15,17)/b11-8+
• InChIKey: ZEPCCVFLTPWQIZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-{[4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-[4-(Allyloxy)benzylidene]-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 361184-37-4
• MDL Number: MFCD04968964
• PubChem SID: 161000700
• PubChem CID: 1592731

CALCULATED PROPERTIES

• Acid pKa: 5.79206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1411142
• LogD (pH = 7.4): 2.279001
• Log P: 3.3045528
• Molar Refractivity: 78.2956 cm^3
• Polarizability: 29.7445 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false