3-(2-chlorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 194309
• Molecular Formular: C18H14ClN3OS
• Molecular Mass: 355.84126
• Monoisotopic Mass: 355.05461076
• SMILES: N1(C(=S)NC(C1=O)Cc1c[nH]c2c1cccc2)c1c(Cl)cccc1
• Canonical SMILES: S=C1NC(C(=O)N1c1ccccc1Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14ClN3OS/c19-13-6-2-4-8-16(13)22-17(23)15(21-18(22)24)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,15,20H,9H2,(H,21,24)
• InChIKey: UQIPNUVAWOWAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164250219
• PubChem CID: 2932875

CALCULATED PROPERTIES

• Acid pKa: 11.553443
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.2491803
• LogD (pH = 7.4): 4.2491508
• Log P: 4.249181
• Molar Refractivity: 98.7155 cm^3
• Polarizability: 39.422287 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds