5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 230917
• Molecular Formular: C13H12N2OS2
• Molecular Mass: 276.37718
• Monoisotopic Mass: 276.03910501
• SMILES: N1(C(=S)S/C(=C/Nc2ccccc2)/C1=O)CC=C
• Canonical SMILES: C=CCN1C(=S)S/C(=C/Nc2ccccc2)/C1=O
• InChI: InChI=1S/C13H12N2OS2/c1-2-8-15-12(16)11(18-13(15)17)9-14-10-6-4-3-5-7-10/h2-7,9,14H,1,8H2
• InChIKey: DDKRKSKODPLKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: 5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• Synonyms: 5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

Database IDs

• CAS Number: 41523-26-6
• PubChem SID: 164286827
• PubChem CID: 5917787

CALCULATED PROPERTIES

• Acid pKa: 15.306456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.935505
• LogD (pH = 7.4): 2.935505
• Log P: 2.935505
• Molar Refractivity: 82.471 cm^3
• Polarizability: 30.90984 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.062

Product Information

• Purity: null%