3-[(4-aminophenyl)sulfanyl]-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 36108
• Molecular Formular: C24H19N3O2S2
• Molecular Mass: 445.55656
• Monoisotopic Mass: 445.09186886
• SMILES: N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1ccc(c2sc3c(n2)cc(cc3)C)cc1
• Canonical SMILES: Nc1ccc(cc1)SC1CC(=O)N(C1=O)c1ccc(cc1)c1sc2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H19N3O2S2/c1-14-2-11-20-19(12-14)26-23(31-20)15-3-7-17(8-4-15)27-22(28)13-21(24(27)29)30-18-9-5-16(25)6-10-18/h2-12,21H,13,25H2,1H3
• InChIKey: QZDLMIRUNBRTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)sulfanyl]-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(4-aminophenyl)sulfanyl]-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 3-[(4-Aminophenyl)thio]-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD12027499
• PubChem SID: 160999415
• PubChem CID: 25219885

CALCULATED PROPERTIES

• Acid pKa: 10.997673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.811518
• LogD (pH = 7.4): 4.8308396
• Log P: 4.831202
• Molar Refractivity: 134.911 cm^3
• Polarizability: 49.344845 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false