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

C21H20N4O4S — CID 134137911

IUPAC3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C21H20N4O4S/c1-3-13-4-6-15(7-5-13)23-21-25(2)20(29)16(30-21)10-14-8-9-22-17(11-14)24-18(26)12-19(27)28/h4-11H,3,12H2,1-2H3,(H,27,28)(H,22,24,26)/b16-10-,23-21+
InChIKeyLAYBLQJADRYSIW-QCIZEQNZSA-N
MW424.48 g/mol
LogP3.29
Rot. Bonds6

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

3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid (PubChem CID 134137911) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid
PubChem CID134137911
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C21H20N4O4S/c1-3-13-4-6-15(7-5-13)23-21-25(2)20(29)16(30-21)10-14-8-9-22-17(11-14)24-18(26)12-19(27)28/h4-11H,3,12H2,1-2H3,(H,27,28)(H,22,24,26)/b16-10-,23-21+
InChIKeyLAYBLQJADRYSIW-QCIZEQNZSA-N
XLogP3.29
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

3-[4-oxo-5-(3-phenyl-2-propen-1-ylidene)-2-thioxo-1,3-thiazolidin-3-yl]-N-2-pyridinylpropanamide
CID 1321526
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
CID 134140976
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
(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
(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-N-(pyridin-2-yl)propanamide
CID 1371119
3-[3-[(4-Methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid
CID 118719596
5-[(2-Amino-4-pyridinyl)methyl]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 134140875
3-[5-(2-methyl-3-phenyl-2-propen-1-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-2-pyridinylpropanamide
CID 2274868
7-methyl-3-oxo-5-phenyl-N-pyridin-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 139215154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid?
The IUPAC name of 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) is 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid is CCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CC(=O)O)c3)C(=O)N2C)cc1.
What is the InChIKey of 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid?
The InChIKey is LAYBLQJADRYSIW-QCIZEQNZSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-3-13-4-6-15(7-5-13)23-21-25(2)20(29)16(30-21)10-14-8-9-22-17(11-14)24-18(26)12-19(27)28/h4-11H,3,12H2,1-2H3,(H,27,28)(H,22,24,26)/b16-10-,23-21+.
What are the key properties of 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid?
3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 134137911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).