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

C21H20N4O2S2 — CID 18831228

IUPAC1,4-dimethyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(C)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N
InChIInChI=1S/C21H20N4O2S2/c1-13-15(11-17-20(27)25(3)21(28)29-17)18(24(2)19(26)16(13)12-22)23-10-9-14-7-5-4-6-8-14/h4-8,11,23H,9-10H2,1-3H3/b17-11+
InChIKeyNMSXOISOOLJVNX-GZTJUZNOSA-N
MW424.55 g/mol
LogP3.05
Rot. Bonds5

About 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

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 (PubChem CID 18831228) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-dimethyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
PubChem CID18831228
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name1,4-dimethyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(C)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N
InChIInChI=1S/C21H20N4O2S2/c1-13-15(11-17-20(27)25(3)21(28)29-17)18(24(2)19(26)16(13)12-22)23-10-9-14-7-5-4-6-8-14/h4-8,11,23H,9-10H2,1-3H3/b17-11+
InChIKeyNMSXOISOOLJVNX-GZTJUZNOSA-N
XLogP3.05
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.05
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
1,4-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-[(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
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
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
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
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
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
1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831766
5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18830989
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(/C=C2/SC(=S)N(C)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N.
What is the InChIKey of 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?
The InChIKey is NMSXOISOOLJVNX-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-13-15(11-17-20(27)25(3)21(28)29-17)18(24(2)19(26)16(13)12-22)23-10-9-14-7-5-4-6-8-14/h4-8,11,23H,9-10H2,1-3H3/b17-11+.
What are the key properties of 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?
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 has a molecular weight of 424.55 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18831228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).