1,5-diamino-4-(1,3-benzothiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 123442
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: C1(=C(N(CC1=O)N)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)N
• InChI: InChI=1S/C11H10N4OS/c12-10-9(7(16)5-15(10)13)11-14-6-3-1-2-4-8(6)17-11/h1-4H,5,12-13H2
• InChIKey: ISXFCBGUIYXQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diamino-4-(1,3-benzothiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 1,5-diamino-4-(1,3-benzothiazol-2-yl)-2H-pyrrol-3-one
• Synonyms: 1,5-diamino-4-(benzo[d]thiazol-2-yl)-1H-pyrrol-3(2H)-one; 1,5-diamino-4-(1,3-benzothiazol-2-yl)-1,2-dihydro-3H-pyrrol-3-one

Database IDs

• MDL Number: MFCD03653127
• PubChem SID: 162217795
• PubChem CID: 2376173

CALCULATED PROPERTIES

• Acid pKa: 2.512113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9233924
• LogD (pH = 7.4): -1.4841477
• Log P: -0.9101978
• Molar Refractivity: 75.1133 cm^3
• Polarizability: 25.866682 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%