2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C19H18FN3O3S2 — CID 59759041

About 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759041) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759041
• Molecular Formula: C19H18FN3O3S2
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.08
• IUPAC Name: 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)nn2)cs1)C(=O)O
• InChI: InChI=1S/C19H18FN3O3S2/c1-19(2,17(24)25)28-18-21-14(11-27-18)9-10-26-16-8-7-15(22-23-16)12-3-5-13(20)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,24,25)
• InChIKey: AYWXIVAIUNFCQF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 85.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759041) is 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)nn2)cs1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is AYWXIVAIUNFCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-19(2,17(24)25)28-18-21-14(11-27-18)9-10-26-16-8-7-15(22-23-16)12-3-5-13(20)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,24,25).

What are the key properties of 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 419.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).