1-(2,1,3-benzothiadiazol-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 121261
• Molecular Formular: C10H5N3O2S
• Molecular Mass: 231.2306
• Monoisotopic Mass: 231.01024742
• SMILES: N1(c2cc3c(nsn3)cc2)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc2c(c1)nsn2
• InChI: InChI=1S/C10H5N3O2S/c14-9-3-4-10(15)13(9)6-1-2-7-8(5-6)12-16-11-7/h1-5H
• InChIKey: MRHFHTPJPOYCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-yl)pyrrole-2,5-dione
• Synonyms: 1-(benzo[c][1,2,5]thiadiazol-5-yl)-1H-pyrrole-2,5-dione

Database IDs

• PubChem SID: 162215614
• PubChem CID: 60178212

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3893597
• LogD (pH = 7.4): 1.3893607
• Log P: 1.3893607
• Molar Refractivity: 58.5081 cm^3
• Polarizability: 22.488297 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true