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

C20H23N5O4S2 — CID 23428763

IUPAC3-[(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
SMILESCc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C20H23N5O4S2/c1-12-13(10-15-19(29)25(20(30)31-15)5-4-16(26)27)17(23(3)18(28)14(12)11-21)24-8-6-22(2)7-9-24/h10H,4-9H2,1-3H3,(H,26,27)/b15-10+
InChIKeyUGLXLRMQWVHFTG-XNTDXEJSSA-N
MW461.57 g/mol
LogP0.99
Rot. Bonds5

About 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

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 (PubChem CID 23428763) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID23428763
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name3-[(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
SMILESCc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C20H23N5O4S2/c1-12-13(10-15-19(29)25(20(30)31-15)5-4-16(26)27)17(23(3)18(28)14(12)11-21)24-8-6-22(2)7-9-24/h10H,4-9H2,1-3H3,(H,26,27)/b15-10+
InChIKeyUGLXLRMQWVHFTG-XNTDXEJSSA-N
XLogP0.99
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 50.99
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'}

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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-[(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
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-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
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
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
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 92909848
1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 3280222
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N.
What is the InChIKey of 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?
The InChIKey is UGLXLRMQWVHFTG-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-12-13(10-15-19(29)25(20(30)31-15)5-4-16(26)27)17(23(3)18(28)14(12)11-21)24-8-6-22(2)7-9-24/h10H,4-9H2,1-3H3,(H,26,27)/b15-10+.
What are the key properties of 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?
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 has a molecular weight of 461.57 g/mol, XLogP of 0.99, 5 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-1,4-dimethyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 23428763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).