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

C23H28N4O4S2 — CID 23429116

IUPAC4-[(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
SMILESCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N4O4S2/c1-4-26-20(25-10-7-14(2)8-11-25)16(15(3)17(13-24)21(26)30)12-18-22(31)27(23(32)33-18)9-5-6-19(28)29/h12,14H,4-11H2,1-3H3,(H,28,29)/b18-12+
InChIKeyLOWABJDDPDHWSO-LDADJPATSA-N
MW488.64 g/mol
LogP3.35
Rot. Bonds7

About 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

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 (PubChem CID 23429116) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID23429116
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name4-[(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
SMILESCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N4O4S2/c1-4-26-20(25-10-7-14(2)8-11-25)16(15(3)17(13-24)21(26)30)12-18-22(31)27(23(32)33-18)9-5-6-19(28)29/h12,14H,4-11H2,1-3H3,(H,28,29)/b18-12+
InChIKeyLOWABJDDPDHWSO-LDADJPATSA-N
XLogP3.35
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-ethyl-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 3358065
5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6315739
1-ethyl-4-methyl-6-(4-methylpiperidin-1-yl)-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 23429111
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
6-[(5Z)-5-[[5-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)-1-ethyl-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6316078
1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266412
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
5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316537
1-butyl-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266459
1-butyl-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430292
4-[5-[[5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5265770
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is LOWABJDDPDHWSO-LDADJPATSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-4-26-20(25-10-7-14(2)8-11-25)16(15(3)17(13-24)21(26)30)12-18-22(31)27(23(32)33-18)9-5-6-19(28)29/h12,14H,4-11H2,1-3H3,(H,28,29)/b18-12+.
What are the key properties of 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?
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 has a molecular weight of 488.64 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23429116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).