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

C22H22N4O2S2 — CID 18830962

IUPAC1-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
SMILESCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H22N4O2S2/c1-4-26-19(24-11-10-15-8-6-5-7-9-15)16(14(2)17(13-23)20(26)27)12-18-21(28)25(3)22(29)30-18/h5-9,12,24H,4,10-11H2,1-3H3/b18-12+
InChIKeyQBIJHLQNHBTSCD-LDADJPATSA-N
MW438.58 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 18830962) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID18830962
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-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
SMILESCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H22N4O2S2/c1-4-26-19(24-11-10-15-8-6-5-7-9-15)16(14(2)17(13-23)20(26)27)12-18-21(28)25(3)22(29)30-18/h5-9,12,24H,4,10-11H2,1-3H3/b18-12+
InChIKeyQBIJHLQNHBTSCD-LDADJPATSA-N
XLogP3.53
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.53
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-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 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-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
CID 18831228
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-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
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
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
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
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-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]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 18831041
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
1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 18831128
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is QBIJHLQNHBTSCD-LDADJPATSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-4-26-19(24-11-10-15-8-6-5-7-9-15)16(14(2)17(13-23)20(26)27)12-18-21(28)25(3)22(29)30-18/h5-9,12,24H,4,10-11H2,1-3H3/b18-12+.
What are the key properties of 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?
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 has a molecular weight of 438.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18830962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).