oxolan-2-ylmethyl 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

C19H21ClFN3O4S2 — CID 14555818

IUPACoxolan-2-ylmethyl 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)OCC1CCCO1
InChIInChI=1S/C19H21ClFN3O4S2/c20-13-8-14(21)15(22-18-23-5-1-2-6-24(23)19(26)30-18)9-16(13)29-11-17(25)28-10-12-4-3-7-27-12/h8-9,12H,1-7,10-11H2/b22-18-
InChIKeyUJJUZKUIQLNKTH-PYCFMQQDSA-N
MW473.98 g/mol
LogP3.34
Rot. Bonds6

About oxolan-2-ylmethyl 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

oxolan-2-ylmethyl 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 14555818) has the molecular formula C19H21ClFN3O4S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is oxolan-2-ylmethyl 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 Nameoxolan-2-ylmethyl 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 CID14555818
Molecular FormulaC19H21ClFN3O4S2
Molecular Weight473.98 g/mol
Exact Mass473.06
IUPAC Nameoxolan-2-ylmethyl 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)OCC1CCCO1
InChIInChI=1S/C19H21ClFN3O4S2/c20-13-8-14(21)15(22-18-23-5-1-2-6-24(23)19(26)30-18)9-16(13)29-11-17(25)28-10-12-4-3-7-27-12/h8-9,12H,1-7,10-11H2/b22-18-
InChIKeyUJJUZKUIQLNKTH-PYCFMQQDSA-N
XLogP3.34
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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 14555818) is oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 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 UJJUZKUIQLNKTH-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S2/c20-13-8-14(21)15(22-18-23-5-1-2-6-24(23)19(26)30-18)9-16(13)29-11-17(25)28-10-12-4-3-7-27-12/h8-9,12H,1-7,10-11H2/b22-18-.
What are the key properties of oxolan-2-ylmethyl 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?
oxolan-2-ylmethyl 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 473.98 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 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 14555818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).