2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C19H19ClFN3O3S2 — CID 143224598

IUPAC2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOC2=CC=C(c3ccc(F)c(Cl)c3)NN2)cs1)C(=O)O
InChIInChI=1S/C19H19ClFN3O3S2/c1-19(2,17(25)26)29-18-22-12(10-28-18)7-8-27-16-6-5-15(23-24-16)11-3-4-14(21)13(20)9-11/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyWOLOBRZBTNKHOG-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.44
Rot. Bonds8

About 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 143224598) has the molecular formula C19H19ClFN3O3S2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID143224598
Molecular FormulaC19H19ClFN3O3S2
Molecular Weight455.96 g/mol
Exact Mass455.05
IUPAC Name2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOC2=CC=C(c3ccc(F)c(Cl)c3)NN2)cs1)C(=O)O
InChIInChI=1S/C19H19ClFN3O3S2/c1-19(2,17(25)26)29-18-22-12(10-28-18)7-8-27-16-6-5-15(23-24-16)11-3-4-14(21)13(20)9-11/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyWOLOBRZBTNKHOG-UHFFFAOYSA-N
XLogP4.44
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 143224598) is 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOC2=CC=C(c3ccc(F)c(Cl)c3)NN2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is WOLOBRZBTNKHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S2/c1-19(2,17(25)26)29-18-22-12(10-28-18)7-8-27-16-6-5-15(23-24-16)11-3-4-14(21)13(20)9-11/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 455.96 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 143224598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).