[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

C16H16ClN3O6S — CID 7878680

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H16ClN3O6S/c17-11-3-1-10(2-4-11)15(24)19-7-14(23)26-8-12(21)18-5-6-20-13(22)9-27-16(20)25/h1-4H,5-9H2,(H,18,21)(H,19,24)
InChIKeyIXTQYGDTIFFYBB-UHFFFAOYSA-N
MW413.84 g/mol
LogP0.42
Rot. Bonds8

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 7878680) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID7878680
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H16ClN3O6S/c17-11-3-1-10(2-4-11)15(24)19-7-14(23)26-8-12(21)18-5-6-20-13(22)9-27-16(20)25/h1-4H,5-9H2,(H,18,21)(H,19,24)
InChIKeyIXTQYGDTIFFYBB-UHFFFAOYSA-N
XLogP0.42
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 50.42
H-Bond Donors ≤ 52
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] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615797
[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-ethylbenzoate
CID 7775542
[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] 2-chloro-6-fluorobenzoate
CID 7820490
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235609
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878582
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4785068
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4603093
N'-[(4-chlorophenyl)methyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108507812
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (CID 7878680) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)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] 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is IXTQYGDTIFFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c17-11-3-1-10(2-4-11)15(24)19-7-14(23)26-8-12(21)18-5-6-20-13(22)9-27-16(20)25/h1-4H,5-9H2,(H,18,21)(H,19,24).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 413.84 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 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-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 7878680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).