N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C25H25N3O5S — CID 6378301

IUPACN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)cc1
InChIInChI=1S/C25H25N3O5S/c1-2-33-20-10-8-19(9-11-20)28-16-18(15-22(28)29)23(30)26-12-13-27-24(31)21(34-25(27)32)14-17-6-4-3-5-7-17/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,26,30)/b21-14+
InChIKeyFQDYBNMSDFSLFN-KGENOOAVSA-N
MW479.56 g/mol
LogP3.29
Rot. Bonds8

About N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 6378301) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID6378301
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)cc1
InChIInChI=1S/C25H25N3O5S/c1-2-33-20-10-8-19(9-11-20)28-16-18(15-22(28)29)23(30)26-12-13-27-24(31)21(34-25(27)32)14-17-6-4-3-5-7-17/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,26,30)/b21-14+
InChIKeyFQDYBNMSDFSLFN-KGENOOAVSA-N
XLogP3.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92763093
N-[2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962770
(3S)-1-(2,4-dimethoxyphenyl)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 96570928
1-(4-ethoxyphenyl)-N-[2-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18189998
(3R)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25336280
N-[2-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44962660
1-(4-ethoxyphenyl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 24628562
N-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188204
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
(3S)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 41082310
N-(4-ethoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3693269
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95132752

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 6378301) is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)cc1.
What is the InChIKey of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FQDYBNMSDFSLFN-KGENOOAVSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-2-33-20-10-8-19(9-11-20)28-16-18(15-22(28)29)23(30)26-12-13-27-24(31)21(34-25(27)32)14-17-6-4-3-5-7-17/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,26,30)/b21-14+.
What are the key properties of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6378301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).