[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C23H19ClN4O5S — CID 4603093

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4603093) has the molecular formula C23H19ClN4O5S and a molecular weight of 498.95 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
• PubChem CID: 4603093
• Molecular Formula: C23H19ClN4O5S
• Molecular Weight: 498.95 g/mol
• Exact Mass: 498.08
• IUPAC Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
• SMILES: O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C23H19ClN4O5S/c24-16-8-6-15(7-9-16)21-18(12-28(26-21)17-4-2-1-3-5-17)22(31)33-13-19(29)25-10-11-27-20(30)14-34-23(27)32/h1-9,12H,10-11,13-14H2,(H,25,29)
• InChIKey: AEOHIXWVVCGUFM-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.95
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?

The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 4603093) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O.

What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?

The InChIKey is AEOHIXWVVCGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S/c24-16-8-6-15(7-9-16)21-18(12-28(26-21)17-4-2-1-3-5-17)22(31)33-13-19(29)25-10-11-27-20(30)14-34-23(27)32/h1-9,12H,10-11,13-14H2,(H,25,29).

What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 498.95 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4603093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).