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

C19H23N3O4S2 — CID 77287965

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

2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287965) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287965
• Molecular Formula: C19H23N3O4S2
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.11
• IUPAC Name: 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCOc1cccc(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
• InChI: InChI=1S/C19H23N3O4S2/c1-2-26-15-5-3-4-13(10-15)20-11-14-6-7-17(23)22(14)8-9-27-19-21-16(12-28-19)18(24)25/h3-5,10,12,14,20H,2,6-9,11H2,1H3,(H,24,25)
• InChIKey: RYWYQDXFUMEFBU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287965) is 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCOc1cccc(NCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1.

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

The InChIKey is RYWYQDXFUMEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-2-26-15-5-3-4-13(10-15)20-11-14-6-7-17(23)22(14)8-9-27-19-21-16(12-28-19)18(24)25/h3-5,10,12,14,20H,2,6-9,11H2,1H3,(H,24,25).

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

2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).