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

C15H15N3O7S — CID 2478479

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S/c1-9-2-3-10(6-11(9)18(23)24)14(21)25-7-12(19)16-4-5-17-13(20)8-26-15(17)22/h2-3,6H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyYBGJWFBHFKEVFR-UHFFFAOYSA-N
MW381.37 g/mol
LogP0.87
Rot. Bonds7

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2478479) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID2478479
Molecular FormulaC15H15N3O7S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S/c1-9-2-3-10(6-11(9)18(23)24)14(21)25-7-12(19)16-4-5-17-13(20)8-26-15(17)22/h2-3,6H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyYBGJWFBHFKEVFR-UHFFFAOYSA-N
XLogP0.87
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2531819
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 3530726
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 24818158
[2-(Cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2085280
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 2364024
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate
CID 2627636
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2403011
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 4626005
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2092470
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 3453201
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitrobenzoate
CID 2445384

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 2478479) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is YBGJWFBHFKEVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S/c1-9-2-3-10(6-11(9)18(23)24)14(21)25-7-12(19)16-4-5-17-13(20)8-26-15(17)22/h2-3,6H,4-5,7-8H2,1H3,(H,16,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 381.37 g/mol, XLogP of 0.87, 7 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] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2478479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).