(5E)-3-(2,4-dichlorobenzoyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

• ChemBase ID: 232856
• Molecular Formular: C15H8Cl2N2O2S2
• Molecular Mass: 383.27222
• Monoisotopic Mass: 381.94042487
• SMILES: N1(C(=S)N/C(=C/c2sccc2)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N1C(=S)N/C(=C/c2cccs2)/C1=O
• InChI: InChI=1S/C15H8Cl2N2O2S2/c16-8-3-4-10(11(17)6-8)13(20)19-14(21)12(18-15(19)22)7-9-2-1-5-23-9/h1-7H,(H,18,22)/b12-7+
• InChIKey: WUHFXHNNUALMJW-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-(2,4-dichlorobenzoyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
• IUPAC Traditional name: (5E)-3-(2,4-dichlorobenzoyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
• Synonyms: (5E)-3-(2,4-dichlorobenzoyl)-5-(thien-2-ylmethylene)-2-thioxoimidazolidin-4-one

Database IDs

• MDL Number: MFCD05263549
• PubChem SID: 164288766
• PubChem CID: 5893310

CALCULATED PROPERTIES

• Acid pKa: 10.973448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5311246
• LogD (pH = 7.4): 4.531011
• Log P: 4.531126
• Molar Refractivity: 96.4543 cm^3
• Polarizability: 36.3687 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%