methyl 2-{[2-chloro-4-fluoro-5-({3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)phenyl]sulfanyl}acetate

• ChemBase ID: 157613
• Molecular Formular: C15H15ClFN3O3S2
• Molecular Mass: 403.8793032
• Monoisotopic Mass: 403.02273926
• SMILES: COC(=O)CSc1cc(c(cc1Cl)F)/N=c/1\n2n(c(=O)s1)CCCC2
• Canonical SMILES: COC(=O)CSc1cc(/N=c\2/sc(=O)n3n2CCCC3)c(cc1Cl)F
• InChI: InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
• InChIKey: ZCNQYNHDVRPZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-chloro-4-fluoro-5-({3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)phenyl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[2-chloro-4-fluoro-5-({3-oxo-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)phenyl]sulfanyl}acetate
• Synonyms: Methyl {2-chloro-4-fluoro-5-[(EZ)-5,6,7,8-tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylideneamino]phenylthio}acetate; Fluthiacet-methyl

Database IDs

• CAS Number: 117337-19-6
• MDL Number: MFCD03792701
• Beilstein Number: 11510131
• PubChem SID: 162251750
• PubChem CID: 93542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5069325
• LogD (pH = 7.4): 3.5069394
• Log P: 3.5069394
• Molar Refractivity: 99.1401 cm^3
• Polarizability: 37.16146 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H15ClFN3O3S2

DETAILS

Sigma Aldrich - 32464

Legal Information
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