2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C26H27NO4S — CID 58318452

About 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 58318452) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 58318452
• Molecular Formula: C26H27NO4S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.17
• IUPAC Name: 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
• SMILES: CCc1sc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)nc1OCCc1cccc(C)c1
• InChI: InChI=1S/C26H27NO4S/c1-3-22-23(31-12-11-18-8-6-7-17(2)13-18)27-24(32-22)21(28)16-26(25(29)30)14-19-9-4-5-10-20(19)15-26/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,29,30)
• InChIKey: UPHNFKSSDTVSPN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 58318452) is 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is CCc1sc(C(=O)CC2(C(=O)O)Cc3ccccc3C2)nc1OCCc1cccc(C)c1.

What is the InChIKey of 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is UPHNFKSSDTVSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-3-22-23(31-12-11-18-8-6-7-17(2)13-18)27-24(32-22)21(28)16-26(25(29)30)14-19-9-4-5-10-20(19)15-26/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,29,30).

What are the key properties of 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?

2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-ethyl-4-[2-(3-methylphenyl)ethoxy]-1,3-thiazol-2-yl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 58318452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).