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

C22H27N5O4S2 — CID 23429738

IUPAC3-[(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
SMILESCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H27N5O4S2/c1-4-6-26-19(25-10-8-24(3)9-11-25)15(14(2)16(13-23)20(26)30)12-17-21(31)27(22(32)33-17)7-5-18(28)29/h12H,4-11H2,1-3H3,(H,28,29)/b17-12+
InChIKeyCZTIOCHGGYPUNI-SFQUDFHCSA-N
MW489.62 g/mol
LogP1.87
Rot. Bonds7

About 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

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 (PubChem CID 23429738) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID23429738
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name3-[(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
SMILESCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H27N5O4S2/c1-4-6-26-19(25-10-8-24(3)9-11-25)15(14(2)16(13-23)20(26)30)12-17-21(31)27(22(32)33-17)7-5-18(28)29/h12H,4-11H2,1-3H3,(H,28,29)/b17-12+
InChIKeyCZTIOCHGGYPUNI-SFQUDFHCSA-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-[(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 with MolForge

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Related Compounds

11-[(5Z)-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]undecanoic acid
CID 6316629
4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 5265571
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
11-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 23430387
5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429745
3-[(5Z)-5-[[5-cyano-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6317125
1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6317547
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
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-[(5Z)-5-[[5-cyano-4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6317027
3-[5-[(1-butyl-5-cyano-4-methyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5266268
1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is CZTIOCHGGYPUNI-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-4-6-26-19(25-10-8-24(3)9-11-25)15(14(2)16(13-23)20(26)30)12-17-21(31)27(22(32)33-17)7-5-18(28)29/h12H,4-11H2,1-3H3,(H,28,29)/b17-12+.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 23429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).