(5E)-5-[(3-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37352
• Molecular Formular: C11H9NO2S2
• Molecular Mass: 251.32466
• Monoisotopic Mass: 251.00747053
• SMILES: C\1(=C/c2cc(ccc2)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COc1cccc(c1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
• InChIKey: ZXBRDIMYFRPBGK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3-methoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(3-methoxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(3-methoxybenzylidene)-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 81154-02-1
• MDL Number: MFCD04969031
• PubChem SID: 161000659
• PubChem CID: 1551237

CALCULATED PROPERTIES

• Acid pKa: 5.883944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4358497
• LogD (pH = 7.4): 1.5706625
• Log P: 2.573303
• Molar Refractivity: 69.1329 cm^3
• Polarizability: 26.30653 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false