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

• ChemBase ID: 37390
• Molecular Formular: C11H9NOS3
• Molecular Mass: 267.39026
• Monoisotopic Mass: 266.98462691
• SMILES: C\1(=C/c2ccc(cc2)SC)/C(=O)N=C(S1)S
• Canonical SMILES: CSc1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H9NOS3/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9/h2-6H,1H3,(H,12,13,14)/b9-6+
• InChIKey: SEIFTQHMDCKSIB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127378-28-3
• MDL Number: MFCD04969043
• PubChem SID: 161000697
• PubChem CID: 1350766

CALCULATED PROPERTIES

• Acid pKa: 5.847453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2118468
• LogD (pH = 7.4): 2.3470464
• Log P: 3.3591912
• Molar Refractivity: 75.4286 cm^3
• Polarizability: 28.66971 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