N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide

C17H13N3O3S — CID 7728281

IUPACN-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-2-4-13(5-3-11)15(21)19-20-16(22)14(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b14-10+
InChIKeyXIZYKPHILQUXJT-GXDHUFHOSA-N
MW339.38 g/mol
LogP2.77
Rot. Bonds3

About N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 7728281) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide
PubChem CID7728281
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1
InChIInChI=1S/C17H13N3O3S/c1-11-2-4-13(5-3-11)15(21)19-20-16(22)14(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b14-10+
InChIKeyXIZYKPHILQUXJT-GXDHUFHOSA-N
XLogP2.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.77
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-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200902
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
N-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
CID 2788640
N-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 3360197
N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 6446935
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
methyl 4-[[3-[(4-nitrobenzoyl)amino]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2884630
4-tert-butyl-N-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 71952533
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 135652139
N-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 50739930
N-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1359029

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 7728281) is N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1.
What is the InChIKey of N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The InChIKey is XIZYKPHILQUXJT-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-11-2-4-13(5-3-11)15(21)19-20-16(22)14(24-17(20)23)10-12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b14-10+.
What are the key properties of N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide?
N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 339.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-2,4-dioxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 7728281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).