methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

C15H13ClFN3O3S2 — CID 67892655

IUPACmethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CC=CC3)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O3S2/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/h2-3,6-7H,4-5,8H2,1H3/b18-14-
InChIKeyRTLIVIPKSZCHEJ-JXAWBTAJSA-N
MW401.87 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (PubChem CID 67892655) has the molecular formula C15H13ClFN3O3S2 and a molecular weight of 401.87 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
PubChem CID67892655
Molecular FormulaC15H13ClFN3O3S2
Molecular Weight401.87 g/mol
Exact Mass401.01
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CC=CC3)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O3S2/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/h2-3,6-7H,4-5,8H2,1H3/b18-14-
InChIKeyRTLIVIPKSZCHEJ-JXAWBTAJSA-N
XLogP2.57
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (CID 67892655) is methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate is COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CC=CC3)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The InChIKey is RTLIVIPKSZCHEJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H13ClFN3O3S2/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/h2-3,6-7H,4-5,8H2,1H3/b18-14-.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate has a molecular weight of 401.87 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate is sourced from PubChem (CID 67892655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).