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

• ChemBase ID: 37408
• Molecular Formular: C13H13NO2S2
• Molecular Mass: 279.37782
• Monoisotopic Mass: 279.03877066
• SMILES: C\1(=C/c2cc(ccc2)OC(C)C)/C(=O)N=C(S1)S
• Canonical SMILES: CC(Oc1cccc(c1)/C=C\1/SC(=NC1=O)S)C
• InChI: InChI=1S/C13H13NO2S2/c1-8(2)16-10-5-3-4-9(6-10)7-11-12(15)14-13(17)18-11/h3-8H,1-2H3,(H,14,15,17)/b11-7+
• InChIKey: OMFWLYLAOJXAOG-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127378-77-2
• MDL Number: MFCD04054644
• PubChem SID: 161000715
• PubChem CID: 19201271

CALCULATED PROPERTIES

• Acid pKa: 5.806326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1875188
• LogD (pH = 7.4): 2.324472
• Log P: 3.346686
• Molar Refractivity: 78.3003 cm^3
• Polarizability: 29.986904 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