methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate

• ChemBase ID: 81747
• Molecular Formular: C8H5ClN2O2S3
• Molecular Mass: 292.7855
• Monoisotopic Mass: 291.92016809
• SMILES: N(=c\1/c(nss1)Cl)/c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1/N=c\1/ssnc1Cl
• InChI: InChI=1S/C8H5ClN2O2S3/c1-13-8(12)5-4(2-3-14-5)10-7-6(9)11-16-15-7/h2-3H,1H3
• InChIKey: JUSCRMRWEYZHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(4-chloro-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate
• Synonyms: methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00243389
• PubChem SID: 162068866
• PubChem CID: 736623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9944408
• LogD (pH = 7.4): 3.994441
• Log P: 3.994441
• Molar Refractivity: 68.4865 cm^3
• Polarizability: 26.069687 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true