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

C21H24N4O5S2 — CID 23429037

IUPAC3-[(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
SMILESCc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CC(C)OC(C)C2)n(C)c(=O)c1C#N
InChIInChI=1S/C21H24N4O5S2/c1-11-9-24(10-12(2)30-11)18-14(13(3)15(8-22)19(28)23(18)4)7-16-20(29)25(21(31)32-16)6-5-17(26)27/h7,11-12H,5-6,9-10H2,1-4H3,(H,26,27)/b16-7+
InChIKeyVPYUZRJSCCWHBE-FRKPEAEDSA-N
MW476.58 g/mol
LogP1.85
Rot. Bonds5

About 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

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 (PubChem CID 23429037) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID23429037
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Name3-[(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
SMILESCc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CC(C)OC(C)C2)n(C)c(=O)c1C#N
InChIInChI=1S/C21H24N4O5S2/c1-11-9-24(10-12(2)30-11)18-14(13(3)15(8-22)19(28)23(18)4)7-16-20(29)25(21(31)32-16)6-5-17(26)27/h7,11-12H,5-6,9-10H2,1-4H3,(H,26,27)/b16-7+
InChIKeyVPYUZRJSCCWHBE-FRKPEAEDSA-N
XLogP1.85
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.85
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

6-[(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]hexanoic acid
CID 23429039
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 93005177
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
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
4-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 23428836
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
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 98150408
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
1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318147
2-[5-[(5-cyano-1,4-dimethyl-2-morpholin-4-yl-6-oxo-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5264121
2-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23428834
6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 23430141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CC(C)OC(C)C2)n(C)c(=O)c1C#N.
What is the InChIKey of 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?
The InChIKey is VPYUZRJSCCWHBE-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-11-9-24(10-12(2)30-11)18-14(13(3)15(8-22)19(28)23(18)4)7-16-20(29)25(21(31)32-16)6-5-17(26)27/h7,11-12H,5-6,9-10H2,1-4H3,(H,26,27)/b16-7+.
What are the key properties of 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?
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 has a molecular weight of 476.58 g/mol, XLogP of 1.85, 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-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 is sourced from PubChem (CID 23429037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).