cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

C19H21ClFN3O2S3 — CID 14601140

IUPACcyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESO=C(CSc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C19H21ClFN3O2S3/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(27)29-18)10-16(13)28-11-17(25)26-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-
InChIKeyORGCBNOEQMXOTM-PYCFMQQDSA-N
MW474.05 g/mol
LogP5.48
Rot. Bonds5

About cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-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-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (PubChem CID 14601140) has the molecular formula C19H21ClFN3O2S3 and a molecular weight of 474.05 g/mol. Its IUPAC name is cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-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-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
PubChem CID14601140
Molecular FormulaC19H21ClFN3O2S3
Molecular Weight474.05 g/mol
Exact Mass473.05
IUPAC Namecyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESO=C(CSc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1
InChIInChI=1S/C19H21ClFN3O2S3/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(27)29-18)10-16(13)28-11-17(25)26-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-
InChIKeyORGCBNOEQMXOTM-PYCFMQQDSA-N
XLogP5.48
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-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-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (CID 14601140) is cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-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-sulfanylidene-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-sulfanylidene-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(=S)n3n2CCCC3)c(F)cc1Cl)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The InChIKey is ORGCBNOEQMXOTM-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H21ClFN3O2S3/c20-13-9-14(21)15(22-18-23-7-3-4-8-24(23)19(27)29-18)10-16(13)28-11-17(25)26-12-5-1-2-6-12/h9-10,12H,1-8,11H2/b22-18-.
What are the key properties of cyclopentyl 2-[2-chloro-4-fluoro-5-[(3-sulfanylidene-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-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate has a molecular weight of 474.05 g/mol, XLogP of 5.48, 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-sulfanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate is sourced from PubChem (CID 14601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).