1-(1,3-benzothiazol-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17141
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1(n2c(ccc2)C=O)nc2c(s1)cccc2
• Canonical SMILES: O=Cc1cccn1c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H8N2OS/c15-8-9-4-3-7-14(9)12-13-10-5-1-2-6-11(10)16-12/h1-8H
• InChIKey: JCPITNDUNCSNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-Benzothiazol-2-yl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02665133
• PubChem SID: 160980448
• PubChem CID: 3159622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7366989
• LogD (pH = 7.4): 2.7367988
• Log P: 2.7368
• Molar Refractivity: 72.8159 cm^3
• Polarizability: 24.830547 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false