1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

C23H22N4O4S — CID 71904661

IUPAC1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C23H22N4O4S/c28-20-12-18(15-26(20)14-16-5-2-1-3-6-16)21(29)25-9-10-27-22(30)19(32-23(27)31)11-17-7-4-8-24-13-17/h1-8,11,13,18H,9-10,12,14-15H2,(H,25,29)
InChIKeyAROFNNRPPUCEDS-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.28
Rot. Bonds7

About 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71904661) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID71904661
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C23H22N4O4S/c28-20-12-18(15-26(20)14-16-5-2-1-3-6-16)21(29)25-9-10-27-22(30)19(32-23(27)31)11-17-7-4-8-24-13-17/h1-8,11,13,18H,9-10,12,14-15H2,(H,25,29)
InChIKeyAROFNNRPPUCEDS-UHFFFAOYSA-N
XLogP2.28
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.28
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

N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
(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
(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-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
(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
5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17471498
(3S)-5-oxo-N-(2-pyrazol-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28786699
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74237202
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 4265995
(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-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6378301

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 71904661) is 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCN1C(=O)SC(=Cc2cccnc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AROFNNRPPUCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-20-12-18(15-26(20)14-16-5-2-1-3-6-16)21(29)25-9-10-27-22(30)19(32-23(27)31)11-17-7-4-8-24-13-17/h1-8,11,13,18H,9-10,12,14-15H2,(H,25,29).
What are the key properties of 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71904661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).