2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C26H26ClN3O4S2 — CID 167489081

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

2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 167489081) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• PubChem CID: 167489081
• Molecular Formula: C26H26ClN3O4S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• SMILES: COCCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)ccc1Cl
• InChI: InChI=1S/C26H26ClN3O4S2/c1-15(2)11-22-23(16-6-7-19(27)20(13-16)34-9-8-33-3)29-26(36-22)30-24-18(25(31)32)12-17(14-28-24)21-5-4-10-35-21/h4-7,10,12-15H,8-9,11H2,1-3H3,(H,31,32)(H,28,29,30)
• InChIKey: QVBYKSWLTXCVNK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	7.25
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-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 167489081) is 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is COCCOc1cc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)ccc1Cl.

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

The InChIKey is QVBYKSWLTXCVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c1-15(2)11-22-23(16-6-7-19(27)20(13-16)34-9-8-33-3)29-26(36-22)30-24-18(25(31)32)12-17(14-28-24)21-5-4-10-35-21/h4-7,10,12-15H,8-9,11H2,1-3H3,(H,31,32)(H,28,29,30).

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

2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 544.10 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 167489081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).