1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile

C23H24N4O2S2 — CID 18831230

IUPAC1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCCc2ccccc2)SC1=S
InChIInChI=1S/C23H24N4O2S2/c1-4-12-27-22(29)19(31-23(27)30)13-17-15(2)18(14-24)21(28)26(3)20(17)25-11-10-16-8-6-5-7-9-16/h5-9,13,25H,4,10-12H2,1-3H3/b19-13+
InChIKeyVQHHUCYATDOONH-CPNJWEJPSA-N
MW452.61 g/mol
LogP3.83
Rot. Bonds7

About 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile

1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831230) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
PubChem CID18831230
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCCc2ccccc2)SC1=S
InChIInChI=1S/C23H24N4O2S2/c1-4-12-27-22(29)19(31-23(27)30)13-17-15(2)18(14-24)21(28)26(3)20(17)25-11-10-16-8-6-5-7-9-16/h5-9,13,25H,4,10-12H2,1-3H3/b19-13+
InChIKeyVQHHUCYATDOONH-CPNJWEJPSA-N
XLogP3.83
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

1,4-dimethyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831228
4-methyl-2-oxo-5-[(E)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile
CID 18831497
5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831261
1-ethyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18830987
1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831243
5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831260
1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18830962
1-butyl-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831771
6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 18831469
5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(2-phenylethylamino)-1-propylpyridine-3-carbonitrile
CID 18831522
6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 18831572
6-(benzylamino)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 18831052

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831230) is 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCCc2ccccc2)SC1=S.
What is the InChIKey of 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
The InChIKey is VQHHUCYATDOONH-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-4-12-27-22(29)19(31-23(27)30)13-17-15(2)18(14-24)21(28)26(3)20(17)25-11-10-16-8-6-5-7-9-16/h5-9,13,25H,4,10-12H2,1-3H3/b19-13+.
What are the key properties of 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?
1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 452.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18831230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).