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

• ChemBase ID: 37400
• Molecular Formular: C13H13NO2S2
• Molecular Mass: 279.37782
• Monoisotopic Mass: 279.03877066
• SMILES: C\1(=C/c2c(cccc2)OC(C)C)/C(=O)N=C(S1)S
• Canonical SMILES: CC(Oc1ccccc1/C=C\1/SC(=NC1=O)S)C
• InChI: InChI=1S/C13H13NO2S2/c1-8(2)16-10-6-4-3-5-9(10)7-11-12(15)14-13(17)18-11/h3-8H,1-2H3,(H,14,15,17)/b11-7+
• InChIKey: BBIHLIJOGGGVLQ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 352540-00-2
• MDL Number: MFCD04968961
• PubChem SID: 161000707
• PubChem CID: 1205986

CALCULATED PROPERTIES

• Acid pKa: 5.9668307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.229688
• LogD (pH = 7.4): 2.3677096
• Log P: 3.346686
• Molar Refractivity: 78.3003 cm^3
• Polarizability: 29.98852 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false