2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate

C18H21ClFN3O4S2 — CID 14622873

IUPAC2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate
SMILESCOCCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O4S2/c1-11(16(24)27-8-7-26-2)28-15-10-14(13(20)9-12(15)19)21-17-22-5-3-4-6-23(22)18(25)29-17/h9-11H,3-8H2,1-2H3/b21-17-
InChIKeyGOQHVXUTAWLYQA-FXBPSFAMSA-N
MW461.97 g/mol
LogP3.20
Rot. Bonds7

About 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate

2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate (PubChem CID 14622873) has the molecular formula C18H21ClFN3O4S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate
PubChem CID14622873
Molecular FormulaC18H21ClFN3O4S2
Molecular Weight461.97 g/mol
Exact Mass461.06
IUPAC Name2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate
SMILESCOCCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O4S2/c1-11(16(24)27-8-7-26-2)28-15-10-14(13(20)9-12(15)19)21-17-22-5-3-4-6-23(22)18(25)29-17/h9-11H,3-8H2,1-2H3/b21-17-
InChIKeyGOQHVXUTAWLYQA-FXBPSFAMSA-N
XLogP3.20
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate?
The IUPAC name of 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate (CID 14622873) is 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate is COCCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.
What is the InChIKey of 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate?
The InChIKey is GOQHVXUTAWLYQA-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H21ClFN3O4S2/c1-11(16(24)27-8-7-26-2)28-15-10-14(13(20)9-12(15)19)21-17-22-5-3-4-6-23(22)18(25)29-17/h9-11H,3-8H2,1-2H3/b21-17-.
What are the key properties of 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate?
2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate has a molecular weight of 461.97 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylpropanoate is sourced from PubChem (CID 14622873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).