1,3-benzothiazole-5-carbonitrile

• ChemBase ID: 286835
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: N#Cc1ccc2scnc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)ncs2
• InChI: InChI=1S/C8H4N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
• InChIKey: KZWJUNXNZGVOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-5-carbonitrile
• IUPAC Traditional name: 1,3-benzothiazole-5-carbonitrile
• Synonyms: Benzo[d]thiazole-5-carbonitrile; 5-BENZOTHIAZOLECARBONITRILE

Database IDs

• CAS Number: 58249-57-3
• MDL Number: MFCD06659663
• PubChem SID: 180672366
• PubChem CID: 10702104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9695233
• LogD (pH = 7.4): 1.9695674
• Log P: 1.9695679
• Molar Refractivity: 42.8503 cm^3
• Polarizability: 17.454361 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%