[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C30H26N4O6S2 — CID 18894029

About [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 18894029) has the molecular formula C30H26N4O6S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 18894029
• Molecular Formula: C30H26N4O6S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.13
• IUPAC Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(N4C(=O)CC(Sc5cccc(N)c5)C4=O)cc3)n2)cc1
• InChI: InChI=1S/C30H26N4O6S2/c1-2-39-22-12-8-18(9-13-22)24-17-41-30(32-24)33-26(35)16-40-29(38)19-6-10-21(11-7-19)34-27(36)15-25(28(34)37)42-23-5-3-4-20(31)14-23/h3-14,17,25H,2,15-16,31H2,1H3,(H,32,33,35)
• InChIKey: LTEBWXOHLDUPSM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 18894029) is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(N4C(=O)CC(Sc5cccc(N)c5)C4=O)cc3)n2)cc1.

What is the InChIKey of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is LTEBWXOHLDUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6S2/c1-2-39-22-12-8-18(9-13-22)24-17-41-30(32-24)33-26(35)16-40-29(38)19-6-10-21(11-7-19)34-27(36)15-25(28(34)37)42-23-5-3-4-20(31)14-23/h3-14,17,25H,2,15-16,31H2,1H3,(H,32,33,35).

What are the key properties of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 602.69 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 18894029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).