[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

C23H23N3O6S — CID 4832205

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H23N3O6S/c1-25(13-16-7-3-2-4-8-16)21(29)17-9-5-6-10-18(17)22(30)32-14-19(27)24-11-12-26-20(28)15-33-23(26)31/h2-10H,11-15H2,1H3,(H,24,27)
InChIKeyFJFWVINEHPZPAA-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.93
Rot. Bonds9

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (PubChem CID 4832205) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
PubChem CID4832205
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H23N3O6S/c1-25(13-16-7-3-2-4-8-16)21(29)17-9-5-6-10-18(17)22(30)32-14-19(27)24-11-12-26-20(28)15-33-23(26)31/h2-10H,11-15H2,1H3,(H,24,27)
InChIKeyFJFWVINEHPZPAA-UHFFFAOYSA-N
XLogP1.93
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816562
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648236
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620305
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835166
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508206
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014112
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536445
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4603093
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2433708
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820490

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (CID 4832205) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The InChIKey is FJFWVINEHPZPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-25(13-16-7-3-2-4-8-16)21(29)17-9-5-6-10-18(17)22(30)32-14-19(27)24-11-12-26-20(28)15-33-23(26)31/h2-10H,11-15H2,1H3,(H,24,27).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate has a molecular weight of 469.52 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2-[benzyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 4832205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).