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

• ChemBase ID: 37372
• Molecular Formular: C10H7NO2S2
• Molecular Mass: 237.29808
• Monoisotopic Mass: 236.99182047
• SMILES: C\1(=C/c2cc(ccc2)O)/C(=O)N=C(S1)S
• Canonical SMILES: Oc1cccc(c1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C10H7NO2S2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
• InChIKey: ZCQNEHSJTBPNPT-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37530-35-1
• MDL Number: MFCD04054471
• PubChem SID: 161000679
• PubChem CID: 1379668

CALCULATED PROPERTIES

• Acid pKa: 5.8412104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2782938
• LogD (pH = 7.4): 1.4090312
• Log P: 2.4274087
• Molar Refractivity: 64.6506 cm^3
• Polarizability: 24.396753 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false