(5E)-5-(naphthalen-1-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37370
• Molecular Formular: C14H9NOS2
• Molecular Mass: 271.35736
• Monoisotopic Mass: 271.01255591
• SMILES: C\1(=C/c2c3c(ccc2)cccc3)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2cccc3c2cccc3)/S1
• InChI: InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8+
• InChIKey: KHWBBJGNDBRXEW-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-(naphthalen-1-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-(naphthalen-1-ylmethylidene)-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(1-naphthylmethylene)-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 65562-51-8
• MDL Number: MFCD04054480
• PubChem SID: 161000677
• PubChem CID: 1526875

CALCULATED PROPERTIES

• Acid pKa: 6.085186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6281593
• LogD (pH = 7.4): 2.7804837
• Log P: 3.7204509
• Molar Refractivity: 79.1199 cm^3
• Polarizability: 31.334473 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