11-(chloromethyl)-13-oxo-8-thia-1-azatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile

• ChemBase ID: 233650
• Molecular Formular: C13H7ClN2OS
• Molecular Mass: 274.72548
• Monoisotopic Mass: 273.99676153
• SMILES: c12n(c(=O)cc(c1C#N)CCl)c1c(s2)cccc1
• Canonical SMILES: ClCc1cc(=O)n2c(c1C#N)sc1c2cccc1
• InChI: InChI=1S/C13H7ClN2OS/c14-6-8-5-12(17)16-10-3-1-2-4-11(10)18-13(16)9(8)7-15/h1-5H,6H2
• InChIKey: ZPYMNHJBSNHRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(chloromethyl)-13-oxo-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• IUPAC Traditional name: 11-(chloromethyl)-13-oxo-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 3-(chloromethyl)-1-oxo-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03985208
• PubChem SID: 164289560
• PubChem CID: 2440078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3164907
• LogD (pH = 7.4): 2.3164907
• Log P: 2.3164907
• Molar Refractivity: 82.7295 cm^3
• Polarizability: 27.212048 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%