2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid

C25H29N3O4S2 — CID 167489290

About 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid

2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid (PubChem CID 167489290) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid
• PubChem CID: 167489290
• Molecular Formula: C25H29N3O4S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid
• SMILES: C=C(SC)c1cnc(Nc2nc(-c3cccc(OCCOC)c3)c(CC(C)C)s2)c(C(=O)O)c1
• InChI: InChI=1S/C25H29N3O4S2/c1-15(2)11-21-22(17-7-6-8-19(12-17)32-10-9-31-4)27-25(34-21)28-23-20(24(29)30)13-18(14-26-23)16(3)33-5/h6-8,12-15H,3,9-11H2,1-2,4-5H3,(H,29,30)(H,26,27,28)
• InChIKey: UPMDJRHTCASVHH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid (CID 167489290) is 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid is C=C(SC)c1cnc(Nc2nc(-c3cccc(OCCOC)c3)c(CC(C)C)s2)c(C(=O)O)c1.

What is the InChIKey of 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid?

The InChIKey is UPMDJRHTCASVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-15(2)11-21-22(17-7-6-8-19(12-17)32-10-9-31-4)27-25(34-21)28-23-20(24(29)30)13-18(14-26-23)16(3)33-5/h6-8,12-15H,3,9-11H2,1-2,4-5H3,(H,29,30)(H,26,27,28).

What are the key properties of 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid?

2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid has a molecular weight of 499.66 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).