cyclopentyl 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

C19H21ClFN3O3S2 — CID 14601139

IUPACcyclopentyl 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
SMILESO=C(CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C19H21ClFN3O3S2/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(26)29-18)10-16(13)28-11-17(25)27-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-
InChIKeyXIVHQZAECDKJKP-PYCFMQQDSA-N
MW457.98 g/mol
LogP4.11
Rot. Bonds5

About cyclopentyl 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

cyclopentyl 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 14601139) has the molecular formula C19H21ClFN3O3S2 and a molecular weight of 457.98 g/mol. Its IUPAC name is cyclopentyl 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 Namecyclopentyl 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 CID14601139
Molecular FormulaC19H21ClFN3O3S2
Molecular Weight457.98 g/mol
Exact Mass457.07
IUPAC Namecyclopentyl 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
SMILESO=C(CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C19H21ClFN3O3S2/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(26)29-18)10-16(13)28-11-17(25)27-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-
InChIKeyXIVHQZAECDKJKP-PYCFMQQDSA-N
XLogP4.11
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 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 cyclopentyl 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 14601139) is cyclopentyl 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 cyclopentyl 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 cyclopentyl 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 O=C(CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1.
What is the InChIKey of cyclopentyl 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 XIVHQZAECDKJKP-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S2/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(26)29-18)10-16(13)28-11-17(25)27-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-.
What are the key properties of cyclopentyl 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?
cyclopentyl 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 457.98 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 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 14601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).