4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(3-chloro-4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 37601
• Molecular Formular: C13H13ClN4OS
• Molecular Mass: 308.78652
• Monoisotopic Mass: 308.04985974
• SMILES: N1(C(=O)CC(c2sc(nn2)N)C1)c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CC(CN1c1ccc(c(c1)Cl)C)c1nnc(s1)N
• InChI: InChI=1S/C13H13ClN4OS/c1-7-2-3-9(5-10(7)14)18-6-8(4-11(18)19)12-16-17-13(15)20-12/h2-3,5,8H,4,6H2,1H3,(H2,15,17)
• InChIKey: RJTQSULJHIPADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(3-chloro-4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(3-chloro-4-methylphenyl)pyrrolidin-2-one
• Synonyms: 4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-(3-chloro-4-methylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD12028224
• PubChem SID: 161000908
• PubChem CID: 25220586

CALCULATED PROPERTIES

• Acid pKa: 14.165036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7481663
• LogD (pH = 7.4): 1.7481695
• Log P: 1.7481697
• Molar Refractivity: 80.224 cm^3
• Polarizability: 29.52524 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false