1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one

C15H17ClFN3O3S2 — CID 59960073

IUPAC1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILESCOOCCSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H17ClFN3O3S2/c1-22-23-6-7-24-13-9-12(11(17)8-10(13)16)18-14-19-4-2-3-5-20(19)15(21)25-14/h8-9H,2-7H2,1H3/b18-14-
InChIKeyLIGOFKYHFVVGOA-JXAWBTAJSA-N
MW405.90 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one

1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one (PubChem CID 59960073) has the molecular formula C15H17ClFN3O3S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one.

Molecular Properties

Compound Name1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
PubChem CID59960073
Molecular FormulaC15H17ClFN3O3S2
Molecular Weight405.90 g/mol
Exact Mass405.04
IUPAC Name1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILESCOOCCSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H17ClFN3O3S2/c1-22-23-6-7-24-13-9-12(11(17)8-10(13)16)18-14-19-4-2-3-5-20(19)15(21)25-14/h8-9H,2-7H2,1H3/b18-14-
InChIKeyLIGOFKYHFVVGOA-JXAWBTAJSA-N
XLogP3.20
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The IUPAC name of 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one (CID 59960073) is 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one.
What is the SMILES notation for 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The canonical SMILES for 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is COOCCSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.
What is the InChIKey of 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The InChIKey is LIGOFKYHFVVGOA-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H17ClFN3O3S2/c1-22-23-6-7-24-13-9-12(11(17)8-10(13)16)18-14-19-4-2-3-5-20(19)15(21)25-14/h8-9H,2-7H2,1H3/b18-14-.
What are the key properties of 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one has a molecular weight of 405.90 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-fluoro-5-(2-methylperoxyethylsulfanyl)phenyl]imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is sourced from PubChem (CID 59960073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).