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

• ChemBase ID: 37392
• Molecular Formular: C10H5Cl2NOS2
• Molecular Mass: 290.1888
• Monoisotopic Mass: 288.91896115
• SMILES: C\1(=C/c2c(c(ccc2)Cl)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2cccc(c2Cl)Cl)/S1
• InChI: InChI=1S/C10H5Cl2NOS2/c11-6-3-1-2-5(8(6)12)4-7-9(14)13-10(15)16-7/h1-4H,(H,13,14,15)/b7-4+
• InChIKey: JMNPBVGLEZGPIF-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90407-17-3
• MDL Number: MFCD04969008
• PubChem SID: 161000699
• PubChem CID: 1350893

CALCULATED PROPERTIES

• Acid pKa: 5.451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6464844
• LogD (pH = 7.4): 2.8542984
• Log P: 3.9390635
• Molar Refractivity: 72.2793 cm^3
• Polarizability: 27.607088 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false