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

• ChemBase ID: 37398
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: C\1(=C/c2c(c(ccc2)OC)O)/C(=O)N=C(S1)S
• Canonical SMILES: COc1cccc(c1O)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H9NO3S2/c1-15-7-4-2-3-6(9(7)13)5-8-10(14)12-11(16)17-8/h2-5,13H,1H3,(H,12,14,16)/b8-5+
• InChIKey: QRTIHKBCRWQQGK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99972-65-3
• MDL Number: MFCD04969025
• PubChem SID: 161000705
• PubChem CID: 1378168

CALCULATED PROPERTIES

• Acid pKa: 5.7918077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1061888
• LogD (pH = 7.4): 1.2375149
• Log P: 2.2697375
• Molar Refractivity: 71.1138 cm^3
• Polarizability: 26.93364 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false