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

• ChemBase ID: 37373
• Molecular Formular: C14H9NO2S2
• Molecular Mass: 287.35676
• Monoisotopic Mass: 287.00747053
• SMILES: C\1(=C/c2c3c(ccc2O)cccc3)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2c(O)ccc3c2cccc3)/S1
• InChI: InChI=1S/C14H9NO2S2/c16-11-6-5-8-3-1-2-4-9(8)10(11)7-12-13(17)15-14(18)19-12/h1-7,16H,(H,15,17,18)/b12-7+
• InChIKey: FCDWTZXDSQZIES-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(2-hydroxynaphthalen-1-yl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(2-hydroxynaphthalen-1-yl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-[(2-Hydroxy-1-naphthyl)methylene]-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 268736-98-7
• MDL Number: MFCD04969044
• PubChem SID: 161000680
• PubChem CID: 5754796

CALCULATED PROPERTIES

• Acid pKa: 5.973104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3011968
• LogD (pH = 7.4): 2.4089813
• Log P: 3.4168856
• Molar Refractivity: 81.1008 cm^3
• Polarizability: 31.90528 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