2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H28N4O4S2 — CID 23430497

IUPAC2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N4O4S2/c1-4-5-9-26-20(25-8-6-7-14(2)12-25)16(15(3)17(11-24)21(26)30)10-18-22(31)27(13-19(28)29)23(32)33-18/h10,14H,4-9,12-13H2,1-3H3,(H,28,29)/b18-10+
InChIKeyKVNFNYMTTRFLAU-VCHYOVAHSA-N
MW488.64 g/mol
LogP3.35
Rot. Bonds7

About 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 23430497) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID23430497
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C23H28N4O4S2/c1-4-5-9-26-20(25-8-6-7-14(2)12-25)16(15(3)17(11-24)21(26)30)10-18-22(31)27(13-19(28)29)23(32)33-18/h10,14H,4-9,12-13H2,1-3H3,(H,28,29)/b18-10+
InChIKeyKVNFNYMTTRFLAU-VCHYOVAHSA-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'}

Analyze 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6317711
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
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266700
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
2-[5-[(1-butyl-5-cyano-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5266328
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 6317719
1,4-dimethyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6315304
5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5264307
6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6317793
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
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
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 23429841

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 23430497) is 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KVNFNYMTTRFLAU-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-4-5-9-26-20(25-8-6-7-14(2)12-25)16(15(3)17(11-24)21(26)30)10-18-22(31)27(13-19(28)29)23(32)33-18/h10,14H,4-9,12-13H2,1-3H3,(H,28,29)/b18-10+.
What are the key properties of 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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 2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 23430497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).