4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid

C22H22N4O4S — CID 134142262

IUPAC4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C22H22N4O4S/c1-3-14-4-6-16(7-5-14)24-22-26(2)21(30)17(31-22)12-15-10-11-23-18(13-15)25-19(27)8-9-20(28)29/h4-7,10-13H,3,8-9H2,1-2H3,(H,28,29)(H,23,25,27)/b17-12-,24-22+
InChIKeyAIYAAHSLCORTFA-LIRYYJMBSA-N
MW438.51 g/mol
LogP3.68
Rot. Bonds7

About 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 134142262) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID134142262
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C22H22N4O4S/c1-3-14-4-6-16(7-5-14)24-22-26(2)21(30)17(31-22)12-15-10-11-23-18(13-15)25-19(27)8-9-20(28)29/h4-7,10-13H,3,8-9H2,1-2H3,(H,28,29)(H,23,25,27)/b17-12-,24-22+
InChIKeyAIYAAHSLCORTFA-LIRYYJMBSA-N
XLogP3.68
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

1-(4-methylphenyl)-5-oxo-N-2-pyridinyl-3-pyrrolidinecarboxamide
CID 2883423
4-[5-(4-ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-2-pyridinylbutanamide
CID 1335223
4-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-2-pyridinylbutanamide
CID 1345238
3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid
CID 134137911
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
CID 134140976
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-(pyridin-2-ylamino)-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
CID 134142431
(5Z)-5-[(2-amino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134146290
(5Z)-5-[(2-anilino-4-pyridinyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134156662
5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid
CID 134157863
4-[3-[(4-Methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoic acid
CID 118719597
5-[(2-Amino-4-pyridinyl)methyl]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134140875
N-(4-methyl-2-pyridinyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 16573427

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid (CID 134142262) is 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid is CCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCC(=O)O)c3)C(=O)N2C)cc1.
What is the InChIKey of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is AIYAAHSLCORTFA-LIRYYJMBSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-3-14-4-6-16(7-5-14)24-22-26(2)21(30)17(31-22)12-15-10-11-23-18(13-15)25-19(27)8-9-20(28)29/h4-7,10-13H,3,8-9H2,1-2H3,(H,28,29)(H,23,25,27)/b17-12-,24-22+.
What are the key properties of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134142262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).