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

C23H24N4O4S — CID 134157863

IUPAC5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCCC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H24N4O4S/c1-3-15-7-9-17(10-8-15)25-23-27(2)22(31)18(32-23)13-16-11-12-24-19(14-16)26-20(28)5-4-6-21(29)30/h7-14H,3-6H2,1-2H3,(H,29,30)(H,24,26,28)/b18-13-,25-23+
InChIKeyAMBKKVYXYHXOQB-YUXDYROWSA-N
MW452.54 g/mol
LogP4.07
Rot. Bonds8

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

5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid (PubChem CID 134157863) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid
PubChem CID134157863
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCCC(=O)O)c3)C(=O)N2C)cc1
InChIInChI=1S/C23H24N4O4S/c1-3-15-7-9-17(10-8-15)25-23-27(2)22(31)18(32-23)13-16-11-12-24-19(14-16)26-20(28)5-4-6-21(29)30/h7-14H,3-6H2,1-2H3,(H,29,30)(H,24,26,28)/b18-13-,25-23+
InChIKeyAMBKKVYXYHXOQB-YUXDYROWSA-N
XLogP4.07
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid?
The IUPAC name of 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) is 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid is CCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCCC(=O)O)c3)C(=O)N2C)cc1.
What is the InChIKey of 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid?
The InChIKey is AMBKKVYXYHXOQB-YUXDYROWSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-15-7-9-17(10-8-15)25-23-27(2)22(31)18(32-23)13-16-11-12-24-19(14-16)26-20(28)5-4-6-21(29)30/h7-14H,3-6H2,1-2H3,(H,29,30)(H,24,26,28)/b18-13-,25-23+.
What are the key properties of 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid?
5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid has a molecular weight of 452.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134157863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).