3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C22H27N5O4S2 — CID 5264732

IUPAC3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCN1CCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1
InChIInChI=1S/C22H27N5O4S2/c1-4-24-8-10-25(11-9-24)19-15(14(3)16(13-23)20(30)26(19)5-2)12-17-21(31)27(22(32)33-17)7-6-18(28)29/h12H,4-11H2,1-3H3,(H,28,29)
InChIKeyMKPUQIVNPHMHBD-UHFFFAOYSA-N
MW489.62 g/mol
LogP1.87
Rot. Bonds7

About 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 5264732) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID5264732
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCCN1CCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1
InChIInChI=1S/C22H27N5O4S2/c1-4-24-8-10-25(11-9-24)19-15(14(3)16(13-23)20(30)26(19)5-2)12-17-21(31)27(22(32)33-17)7-6-18(28)29/h12H,4-11H2,1-3H3,(H,28,29)
InChIKeyMKPUQIVNPHMHBD-UHFFFAOYSA-N
XLogP1.87
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(5E)-5-[[5-cyano-2-(4-ethylpiperazin-1-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23428749
3-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5264699
4-[(5E)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 23430347
3-[(5E)-5-[[5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23429738
4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5264664
2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6317504
2-[(5Z)-5-[[5-cyano-2-(4-ethylpiperazin-1-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6315210
3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5265159
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 3355086
5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265532
4-[(5E)-5-[[5-cyano-1-ethyl-4-methyl-2-(4-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 23429116
3-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23428763

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 5264732) is 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCN1CCN(c2c(C=C3SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1.
What is the InChIKey of 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is MKPUQIVNPHMHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-4-24-8-10-25(11-9-24)19-15(14(3)16(13-23)20(30)26(19)5-2)12-17-21(31)27(22(32)33-17)7-6-18(28)29/h12H,4-11H2,1-3H3,(H,28,29).
What are the key properties of 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 489.62 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-cyano-1-ethyl-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 5264732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).