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

• ChemBase ID: 37362
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: C\1(=C/c2ccc(cc2)N(CC)CC)/C(=O)N=C(S1)S
• Canonical SMILES: CCN(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)CC
• InChI: InChI=1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18)/b12-9+
• InChIKey: CWQLQYNQWCTDQF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35778-58-6
• MDL Number: MFCD04079831
• PubChem SID: 161000669
• PubChem CID: 1237172

CALCULATED PROPERTIES

• Acid pKa: 6.0936046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3161197
• LogD (pH = 7.4): 2.6139874
• Log P: 3.281305
• Molar Refractivity: 86.5955 cm^3
• Polarizability: 32.29247 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false