2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate

C20H22N2O6S — CID 8543468

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-19(25)12-18-22(17(24)13-29-18)10-11-28-20(26)14-5-7-15(8-6-14)21-9-3-4-16(21)23/h5-8,12H,2-4,9-11,13H2,1H3/b18-12-
InChIKeyXVBNHCBWGRAPSD-PDGQHHTCSA-N
MW418.47 g/mol
LogP1.95
Rot. Bonds7

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8543468) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8543468
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-27-19(25)12-18-22(17(24)13-29-18)10-11-28-20(26)14-5-7-15(8-6-14)21-9-3-4-16(21)23/h5-8,12H,2-4,9-11,13H2,1H3/b18-12-
InChIKeyXVBNHCBWGRAPSD-PDGQHHTCSA-N
XLogP1.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(hydroxymethyl)benzoate
CID 7631339
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
CID 8538296
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-hydroxybenzoate
CID 7503758
2-[(2E)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 92934188
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999
ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8948528
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7503828
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45355360

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8543468) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is XVBNHCBWGRAPSD-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-27-19(25)12-18-22(17(24)13-29-18)10-11-28-20(26)14-5-7-15(8-6-14)21-9-3-4-16(21)23/h5-8,12H,2-4,9-11,13H2,1H3/b18-12-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 418.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8543468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).