ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

C19H19N3O3S — CID 135508659

IUPACethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2SC(=Nc3cccc(C)n3)NC2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-3-25-18(24)14-9-7-13(8-10-14)11-15-17(23)22-19(26-15)21-16-6-4-5-12(2)20-16/h4-10,15H,3,11H2,1-2H3,(H,20,21,22,23)
InChIKeyPBXBRYFJODBIGZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 135508659) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID135508659
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Nameethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2SC(=Nc3cccc(C)n3)NC2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-3-25-18(24)14-9-7-13(8-10-14)11-15-17(23)22-19(26-15)21-16-6-4-5-12(2)20-16/h4-10,15H,3,11H2,1-2H3,(H,20,21,22,23)
InChIKeyPBXBRYFJODBIGZ-UHFFFAOYSA-N
XLogP3.03
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate with MolForge

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Related Compounds

2-[[[(6-Methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 990429
Sdccgsbi-0662011.P001
CID 135401297
methyl 2-methylsulfanyl-4-oxo-7-phenyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135451700
Butyl 4-(2-(2-((6-methylpyridin-2-yl)amino)thiazol-4-yl)acetamido)benzoate
CID 49677963
2-[2-Fluoro-4-(2-methoxypropan-2-yl)phenyl]-5-[[5-(1-methoxyethyl)-6-methyl-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
CID 70842671
Methyl 4-[7-[2-(6-amino-2-ethyl-3-pyridinyl)ethynyl]-4,6-diethylcyclohepta-1,3,6-trien-1-yl]-2-fluorobenzoate
CID 91541800
Methyl 4-(6-aminopyridin-2-yl)-3-fluorobenzoate
CID 138986052
Methyl 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 136441011
Ethyl 2-[(2-amino-2-oxoethyl)thio]-6-pyrrolidin-1-yl-4-phenylnicotinate
CID 135564012
N-(6-methyl-2-pyridinyl)-4-[(2,2,3,3-tetrafluoropropoxy)methyl]benzamide
CID 3332221
N-(6-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 31336227
ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135478665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 135508659) is ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2SC(=Nc3cccc(C)n3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is PBXBRYFJODBIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-25-18(24)14-9-7-13(8-10-14)11-15-17(23)22-19(26-15)21-16-6-4-5-12(2)20-16/h4-10,15H,3,11H2,1-2H3,(H,20,21,22,23).
What are the key properties of ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 369.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 135508659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).