butyl 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]sulfanylacetate

C18H21ClFN3O3S2 — CID 14622905

IUPACbutyl 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]sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O3S2/c1-2-3-8-26-16(24)11-27-15-10-14(13(20)9-12(15)19)21-17-22-6-4-5-7-23(22)18(25)28-17/h9-10H,2-8,11H2,1H3/b21-17-
InChIKeyLXBFMVHXBISQTP-FXBPSFAMSA-N
MW445.97 g/mol
LogP3.97
Rot. Bonds7

About butyl 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]sulfanylacetate

butyl 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]sulfanylacetate (PubChem CID 14622905) has the molecular formula C18H21ClFN3O3S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is butyl 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]sulfanylacetate.

Molecular Properties

Compound Namebutyl 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]sulfanylacetate
PubChem CID14622905
Molecular FormulaC18H21ClFN3O3S2
Molecular Weight445.97 g/mol
Exact Mass445.07
IUPAC Namebutyl 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]sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H21ClFN3O3S2/c1-2-3-8-26-16(24)11-27-15-10-14(13(20)9-12(15)19)21-17-22-6-4-5-7-23(22)18(25)28-17/h9-10H,2-8,11H2,1H3/b21-17-
InChIKeyLXBFMVHXBISQTP-FXBPSFAMSA-N
XLogP3.97
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 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]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 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]sulfanylacetate?
The IUPAC name of butyl 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]sulfanylacetate (CID 14622905) is butyl 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]sulfanylacetate.
What is the SMILES notation for butyl 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]sulfanylacetate?
The canonical SMILES for butyl 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]sulfanylacetate is CCCCOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.
What is the InChIKey of butyl 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]sulfanylacetate?
The InChIKey is LXBFMVHXBISQTP-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S2/c1-2-3-8-26-16(24)11-27-15-10-14(13(20)9-12(15)19)21-17-22-6-4-5-7-23(22)18(25)28-17/h9-10H,2-8,11H2,1H3/b21-17-.
What are the key properties of butyl 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]sulfanylacetate?
butyl 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]sulfanylacetate has a molecular weight of 445.97 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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]sulfanylacetate is sourced from PubChem (CID 14622905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).