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

C18H17N3O5S — CID 7648236

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2n1
InChIInChI=1S/C18H17N3O5S/c1-11-8-13(12-4-2-3-5-14(12)20-11)17(24)26-9-15(22)19-6-7-21-16(23)10-27-18(21)25/h2-5,8H,6-7,9-10H2,1H3,(H,19,22)
InChIKeyJJVOCHRLYULESZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.51
Rot. Bonds6

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 7648236) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID7648236
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2n1
InChIInChI=1S/C18H17N3O5S/c1-11-8-13(12-4-2-3-5-14(12)20-11)17(24)26-9-15(22)19-6-7-21-16(23)10-27-18(21)25/h2-5,8H,6-7,9-10H2,1H3,(H,19,22)
InChIKeyJJVOCHRLYULESZ-UHFFFAOYSA-N
XLogP1.51
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate 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-[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] 1-methylindole-3-carboxylate
CID 8816562
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-methylquinoline-4-carboxylate
CID 8577440
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832205
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
[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] 4-methoxybenzoate
CID 2091957
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648710
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7775542
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511508
[2-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 7648236) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2n1.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is JJVOCHRLYULESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11-8-13(12-4-2-3-5-14(12)20-11)17(24)26-9-15(22)19-6-7-21-16(23)10-27-18(21)25/h2-5,8H,6-7,9-10H2,1H3,(H,19,22).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.51, 6 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-methylquinoline-4-carboxylate is sourced from PubChem (CID 7648236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).