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

C29H24FN3O4S2 — CID 176644551

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

5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid (PubChem CID 176644551) has the molecular formula C29H24FN3O4S2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid
• PubChem CID: 176644551
• Molecular Formula: C29H24FN3O4S2
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.12
• IUPAC Name: 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid
• SMILES: COCCOc1ccc(-c2nc(Nc3cnc(-c4cccs4)cc3C(=O)O)sc2Cc2ccccc2)cc1F
• InChI: InChI=1S/C29H24FN3O4S2/c1-36-11-12-37-24-10-9-19(15-21(24)30)27-26(14-18-6-3-2-4-7-18)39-29(33-27)32-23-17-31-22(16-20(23)28(34)35)25-8-5-13-38-25/h2-10,13,15-17H,11-12,14H2,1H3,(H,32,33)(H,34,35)
• InChIKey: GYTZNSZPVKHMRM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	7.13
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 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid?

The IUPAC name of 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid (CID 176644551) is 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid.

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

The canonical SMILES for 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid is COCCOc1ccc(-c2nc(Nc3cnc(-c4cccs4)cc3C(=O)O)sc2Cc2ccccc2)cc1F.

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

The InChIKey is GYTZNSZPVKHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O4S2/c1-36-11-12-37-24-10-9-19(15-21(24)30)27-26(14-18-6-3-2-4-7-18)39-29(33-27)32-23-17-31-22(16-20(23)28(34)35)25-8-5-13-38-25/h2-10,13,15-17H,11-12,14H2,1H3,(H,32,33)(H,34,35).

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

5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid has a molecular weight of 561.66 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]amino]-2-thiophen-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 176644551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).