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

C24H21N3O3S — CID 55561249

IUPAC1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C24H21N3O3S/c28-22(20-12-7-14-26(20)17-19-10-5-2-6-11-19)25-13-15-27-23(29)21(31-24(27)30)16-18-8-3-1-4-9-18/h1-12,14,16H,13,15,17H2,(H,25,28)/b21-16+
InChIKeyIVUCFHYZEDFCTK-LTGZKZEYSA-N
MW431.52 g/mol
LogP4.00
Rot. Bonds7

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

1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide (PubChem CID 55561249) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide
PubChem CID55561249
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccn1Cc1ccccc1
InChIInChI=1S/C24H21N3O3S/c28-22(20-12-7-14-26(20)17-19-10-5-2-6-11-19)25-13-15-27-23(29)21(31-24(27)30)16-18-8-3-1-4-9-18/h1-12,14,16H,13,15,17H2,(H,25,28)/b21-16+
InChIKeyIVUCFHYZEDFCTK-LTGZKZEYSA-N
XLogP4.00
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55487303
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 72685511
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 3557415
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 26186601
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide (CID 55561249) is 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide?
The InChIKey is IVUCFHYZEDFCTK-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-22(20-12-7-14-26(20)17-19-10-5-2-6-11-19)25-13-15-27-23(29)21(31-24(27)30)16-18-8-3-1-4-9-18/h1-12,14,16H,13,15,17H2,(H,25,28)/b21-16+.
What are the key properties of 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide?
1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 55561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).