2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 66261
• Molecular Formular: C11H5ClN2O2S2
• Molecular Mass: 296.7526
• Monoisotopic Mass: 295.94809709
• SMILES: s1c(nc(c1C=O)Cl)Sc1oc2c(n1)cccc2
• Canonical SMILES: O=Cc1sc(nc1Cl)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C11H5ClN2O2S2/c12-9-8(5-15)17-11(14-9)18-10-13-6-3-1-2-4-7(6)16-10/h1-5H
• InChIKey: DQZBFIQOZBGWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)-4-chloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-(2-benzoxazolylthio)-5-thiazolecarboxaldehyde

Database IDs

• CAS Number: 914348-74-6
• MDL Number: MFCD03453095
• PubChem SID: 162032000
• PubChem CID: 45036820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2050714
• LogD (pH = 7.4): 4.2050714
• Log P: 4.2050714
• Molar Refractivity: 71.7964 cm^3
• Polarizability: 28.220377 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%