5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C20H24N4O2S2 — CID 3269470

IUPAC5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
InChIInChI=1S/C20H24N4O2S2/c1-4-5-10-24-19(26)16(28-20(24)27)11-14-13(2)15(12-21)18(25)22(3)17(14)23-8-6-7-9-23/h11H,4-10H2,1-3H3
InChIKeyCHCXSVGPBYUAML-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.17
Rot. Bonds5

About 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 3269470) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID3269470
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
InChIInChI=1S/C20H24N4O2S2/c1-4-5-10-24-19(26)16(28-20(24)27)11-14-13(2)15(12-21)18(25)22(3)17(14)23-8-6-7-9-23/h11H,4-10H2,1-3H3
InChIKeyCHCXSVGPBYUAML-UHFFFAOYSA-N
XLogP3.17
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 23430214
5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 23429076
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3356218
1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6317391
6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5267093
1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 3585806
6-(azepan-1-yl)-1-butyl-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318110
6-(azepan-1-yl)-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3351901
4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5265413
5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 5264127
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 3269470) is 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S.
What is the InChIKey of 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is CHCXSVGPBYUAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-4-5-10-24-19(26)16(28-20(24)27)11-14-13(2)15(12-21)18(25)22(3)17(14)23-8-6-7-9-23/h11H,4-10H2,1-3H3.
What are the key properties of 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile?
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 416.57 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).