Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate

C₂₃H₂₃N₃O₃S₃ — CID 118050739

About Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate

Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (PubChem CID 118050739) has the molecular formula C₂₃H₂₃N₃O₃S₃ and a molecular weight of 485.66 g/mol. Its IUPAC name is methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.

Molecular Properties

• Compound Name: Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
• PubChem CID: 118050739
• Molecular Formula: C₂₃H₂₃N₃O₃S₃
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.09
• IUPAC Name: methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate
• SMILES: CCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCC(=O)OC)cc2)c1C#N
• InChI: InChI=1S/C23H23N3O3S3/c1-3-4-10-30-15-32-22-19(13-24)18(12-20(26-22)23-25-9-11-31-23)16-5-7-17(8-6-16)29-14-21(27)28-2/h5-9,11-12H,3-4,10,14-15H2,1-2H3
• InChIKey: WNHHLDJPNQSEDP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?

The IUPAC name of Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate (CID 118050739) is methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate.

What is the SMILES notation for Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?

The canonical SMILES for Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is CCCCSCSc1nc(-c2nccs2)cc(-c2ccc(OCC(=O)OC)cc2)c1C#N.

What is the InChIKey of Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?

The InChIKey is WNHHLDJPNQSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c1-3-4-10-30-15-32-22-19(13-24)18(12-20(26-22)23-25-9-11-31-23)16-5-7-17(8-6-16)29-14-21(27)28-2/h5-9,11-12H,3-4,10,14-15H2,1-2H3.

What are the key properties of Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate?

Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate has a molecular weight of 485.66 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 118050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118050739 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.