ethyl 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

C17H19ClFN3O3S2 — CID 14517290

IUPACethyl 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
SMILESCCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O3S2/c1-3-25-15(23)10(2)26-14-9-13(12(19)8-11(14)18)20-16-21-6-4-5-7-22(21)17(24)27-16/h8-10H,3-7H2,1-2H3/b20-16-
InChIKeyHAUNQPVXPNSSFA-SILNSSARSA-N
MW431.94 g/mol
LogP3.57
Rot. Bonds5

About ethyl 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

ethyl 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 14517290) has the molecular formula C17H19ClFN3O3S2 and a molecular weight of 431.94 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID14517290
Molecular FormulaC17H19ClFN3O3S2
Molecular Weight431.94 g/mol
Exact Mass431.05
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O3S2/c1-3-25-15(23)10(2)26-14-9-13(12(19)8-11(14)18)20-16-21-6-4-5-7-22(21)17(24)27-16/h8-10H,3-7H2,1-2H3/b20-16-
InChIKeyHAUNQPVXPNSSFA-SILNSSARSA-N
XLogP3.57
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 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 ethyl 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 14517290) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)C(C)Sc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 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 HAUNQPVXPNSSFA-SILNSSARSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S2/c1-3-25-15(23)10(2)26-14-9-13(12(19)8-11(14)18)20-16-21-6-4-5-7-22(21)17(24)27-16/h8-10H,3-7H2,1-2H3/b20-16-.
What are the key properties of ethyl 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?
ethyl 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 431.94 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 14517290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).