ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

C17H16N2O4S — CID 661729

IUPACethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-17(22)12-6-4-11(5-7-12)8-14-15(21)19-16(24-14)13(9-18)10(2)20/h4-7,14H,3,8H2,1-2H3,(H,19,21)/b16-13+
InChIKeyBVUZYCCNQGLQCW-DTQAZKPQSA-N
MW344.39 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate

ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (PubChem CID 661729) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
PubChem CID661729
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Nameethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-3-23-17(22)12-6-4-11(5-7-12)8-14-15(21)19-16(24-14)13(9-18)10(2)20/h4-7,14H,3,8H2,1-2H3,(H,19,21)/b16-13+
InChIKeyBVUZYCCNQGLQCW-DTQAZKPQSA-N
XLogP1.96
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate with MolForge

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Related Compounds

(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 7274204
ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135501558
ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
CID 136772062
ethyl 4-[[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135786792
ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate (CID 661729) is ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is CCOC(=O)c1ccc(CC2S/C(=C(\C#N)C(C)=O)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
The InChIKey is BVUZYCCNQGLQCW-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-23-17(22)12-6-4-11(5-7-12)8-14-15(21)19-16(24-14)13(9-18)10(2)20/h4-7,14H,3,8H2,1-2H3,(H,19,21)/b16-13+.
What are the key properties of ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate?
ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate has a molecular weight of 344.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2E)-2-(1-cyano-2-oxopropylidene)-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate is sourced from PubChem (CID 661729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).