2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid

C25H29NO5S — CID 22647431

About 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid (PubChem CID 22647431) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
• PubChem CID: 22647431
• Molecular Formula: C25H29NO5S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)sc2C)c(C)c1)C(=O)O
• InChI: InChI=1S/C25H29NO5S/c1-5-30-23(25(27)28)15-18-6-11-22(16(2)14-18)31-13-12-21-17(3)32-24(26-21)19-7-9-20(29-4)10-8-19/h6-11,14,23H,5,12-13,15H2,1-4H3,(H,27,28)
• InChIKey: VGZHFBNFKUEETQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid (CID 22647431) is 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid is CCOC(Cc1ccc(OCCc2nc(-c3ccc(OC)cc3)sc2C)c(C)c1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?

The InChIKey is VGZHFBNFKUEETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-5-30-23(25(27)28)15-18-6-11-22(16(2)14-18)31-13-12-21-17(3)32-24(26-21)19-7-9-20(29-4)10-8-19/h6-11,14,23H,5,12-13,15H2,1-4H3,(H,27,28).

What are the key properties of 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid has a molecular weight of 455.58 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 22647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).