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

C21H25N5O4S2 — CID 23428749

IUPAC3-[(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
SMILESCCN1CCN(c2c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1
InChIInChI=1S/C21H25N5O4S2/c1-4-24-7-9-25(10-8-24)18-14(13(2)15(12-22)19(29)23(18)3)11-16-20(30)26(21(31)32-16)6-5-17(27)28/h11H,4-10H2,1-3H3,(H,27,28)/b16-11+
InChIKeyBZFWNARNUPDLTA-LFIBNONCSA-N
MW475.60 g/mol
LogP1.38
Rot. Bonds6

About 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

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 (PubChem CID 23428749) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID23428749
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name3-[(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
SMILESCCN1CCN(c2c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1
InChIInChI=1S/C21H25N5O4S2/c1-4-24-7-9-25(10-8-24)18-14(13(2)15(12-22)19(29)23(18)3)11-16-20(30)26(21(31)32-16)6-5-17(27)28/h11H,4-10H2,1-3H3,(H,27,28)/b16-11+
InChIKeyBZFWNARNUPDLTA-LFIBNONCSA-N
XLogP1.38
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.38
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-2-(4-ethylpiperazin-1-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid with MolForge

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Related Compounds

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-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5264732
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
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-[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
6-[(5Z)-5-[(5-cyano-1,4-dimethyl-6-oxo-2-pyrrolidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6315165
3-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6315517
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
11-[(5E)-5-[[2-(azepan-1-yl)-5-cyano-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 23429027
3-[(5E)-5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23429037
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
6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6315500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(c2c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1.
What is the InChIKey of 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?
The InChIKey is BZFWNARNUPDLTA-LFIBNONCSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-4-24-7-9-25(10-8-24)18-14(13(2)15(12-22)19(29)23(18)3)11-16-20(30)26(21(31)32-16)6-5-17(27)28/h11H,4-10H2,1-3H3,(H,27,28)/b16-11+.
What are the key properties of 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?
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 has a molecular weight of 475.60 g/mol, XLogP of 1.38, 6 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-2-(4-ethylpiperazin-1-yl)-1,4-dimethyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 23428749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).