[(dichloro-1,3-thiazol-5-yl)methylidene]amino N-(3-chlorophenyl)carbamate

• ChemBase ID: 82604
• Molecular Formular: C11H6Cl3N3O2S
• Molecular Mass: 350.60824
• Monoisotopic Mass: 348.92463049
• SMILES: n1c(sc(c1Cl)/C=N/OC(=O)Nc1cc(ccc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)O/N=C/c1sc(nc1Cl)Cl
• InChI: InChI=1S/C11H6Cl3N3O2S/c12-6-2-1-3-7(4-6)16-11(18)19-15-5-8-9(13)17-10(14)20-8/h1-5H,(H,16,18)
• InChIKey: PQSMQESTQBAUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dichloro-1,3-thiazol-5-yl)methylidene]amino N-(3-chlorophenyl)carbamate
• IUPAC Traditional name: [(dichloro-1,3-thiazol-5-yl)methylidene]amino N-(3-chlorophenyl)carbamate
• Synonyms: 2,4-dichloro-5-[({[(3-chloroanilino)carbonyl]oxy}imino)methyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD00107647
• PubChem SID: 162069723
• PubChem CID: 9582223

CALCULATED PROPERTIES

• Acid pKa: 12.269437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.879333
• LogD (pH = 7.4): 4.8793273
• Log P: 4.879333
• Molar Refractivity: 81.4363 cm^3
• Polarizability: 30.089504 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true