(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C20H19N5OS — CID 137291859

IUPAC(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2cccnc2)S/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H19N5OS/c26-19-18(12-15-5-7-17(8-6-15)25-10-1-2-11-25)27-20(23-19)24-22-14-16-4-3-9-21-13-16/h3-9,12-14H,1-2,10-11H2,(H,23,24,26)/b18-12+,22-14+
InChIKeyJMIPBAAJQRDMND-VRMLTYMRSA-N
MW377.47 g/mol
LogP3.28
Rot. Bonds4

About (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137291859) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137291859
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\N=C\c2cccnc2)S/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H19N5OS/c26-19-18(12-15-5-7-17(8-6-15)25-10-1-2-11-25)27-20(23-19)24-22-14-16-4-3-9-21-13-16/h3-9,12-14H,1-2,10-11H2,(H,23,24,26)/b18-12+,22-14+
InChIKeyJMIPBAAJQRDMND-VRMLTYMRSA-N
XLogP3.28
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7Z)-3-(3-methylphenyl)-7-(pyridin-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 1806528
(2E,5Z)-5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-(p-tolylimino)thiazolidin-4-one
CID 135444306
(5Z)-2-(2-methylanilino)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
CID 135535982
(2E,5Z)-2-((2,4-dimethylphenyl)imino)-5-((1-methyl-1H-pyrrol-2-yl)methylene)thiazolidin-4-one
CID 135628212
(5Z)-2-(4-ethylphenyl)imino-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 134145284
N-[4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]phenyl]methanesulfonamide
CID 155512072
2-[2,4-dioxo-5-(2-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1810570
2-[2,4-dioxo-5-(4-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1810579
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(2E,5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135493319
(2E,5Z)-5-(3-fluorobenzylidene)-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135506644
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137291859) is (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=C\c2cccnc2)S/C1=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JMIPBAAJQRDMND-VRMLTYMRSA-N. The full InChI is InChI=1S/C20H19N5OS/c26-19-18(12-15-5-7-17(8-6-15)25-10-1-2-11-25)27-20(23-19)24-22-14-16-4-3-9-21-13-16/h3-9,12-14H,1-2,10-11H2,(H,23,24,26)/b18-12+,22-14+.
What are the key properties of (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137291859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).