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

• ChemBase ID: 37371
• Molecular Formular: C14H9NOS2
• Molecular Mass: 271.35736
• Monoisotopic Mass: 271.01255591
• SMILES: C\1(=C/c2cc3c(cc2)cccc3)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccc3c(c2)cccc3)/S1
• InChI: InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H,15,16,17)/b12-8+
• InChIKey: ATGWUPYXIYFRKP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107916-92-7
• MDL Number: MFCD04969039
• PubChem SID: 161000678
• PubChem CID: 6508515

CALCULATED PROPERTIES

• Acid pKa: 6.052873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6219091
• LogD (pH = 7.4): 2.769211
• Log P: 3.7204509
• Molar Refractivity: 79.1199 cm^3
• Polarizability: 31.333063 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