2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H29N3O3S2 — CID 91131298

About 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91131298) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 91131298
• Molecular Formula: C22H29N3O3S2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCc1ccc(CCNCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1C
• InChI: InChI=1S/C22H29N3O3S2/c1-3-17-5-4-16(12-15(17)2)8-9-23-13-18-6-7-20(26)25(18)10-11-29-22-24-19(14-30-22)21(27)28/h4-5,12,14,18,23H,3,6-11,13H2,1-2H3,(H,27,28)
• InChIKey: DDVWHEHGZQKUCY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 91131298) is 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCc1ccc(CCNCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)cc1C.

What is the InChIKey of 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is DDVWHEHGZQKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-3-17-5-4-16(12-15(17)2)8-9-23-13-18-6-7-20(26)25(18)10-11-29-22-24-19(14-30-22)21(27)28/h4-5,12,14,18,23H,3,6-11,13H2,1-2H3,(H,27,28).

What are the key properties of 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 447.63 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-(4-ethyl-3-methylphenyl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91131298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).