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

• ChemBase ID: 37364
• Molecular Formular: C10H7NO3S2
• Molecular Mass: 253.29748
• Monoisotopic Mass: 252.98673509
• SMILES: C\1(=C/c2c(c(ccc2)O)O)/C(=O)N=C(S1)S
• Canonical SMILES: Oc1c(/C=C\2/SC(=NC2=O)S)cccc1O
• InChI: InChI=1S/C10H7NO3S2/c12-6-3-1-2-5(8(6)13)4-7-9(14)11-10(15)16-7/h1-4,12-13H,(H,11,14,15)/b7-4+
• InChIKey: NLLGSRAFJAIEKU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590376-71-9
• MDL Number: MFCD04969084
• PubChem SID: 161000671
• PubChem CID: 19619454

CALCULATED PROPERTIES

• Acid pKa: 5.7467723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9461591
• LogD (pH = 7.4): 1.0709832
• Log P: 2.1238434
• Molar Refractivity: 66.6315 cm^3
• Polarizability: 25.029879 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false