1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

C25H26N4O3S2 — CID 3361523

IUPAC1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C25H26N4O3S2/c1-4-28-22(27-9-11-32-12-10-27)19(17(3)20(14-26)23(28)30)13-21-24(31)29(25(33)34-21)15-18-7-5-16(2)6-8-18/h5-8,13H,4,9-12,15H2,1-3H3
InChIKeyUHOFOBIEODMRNG-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.59
Rot. Bonds5

About 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 3361523) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
PubChem CID3361523
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C25H26N4O3S2/c1-4-28-22(27-9-11-32-12-10-27)19(17(3)20(14-26)23(28)30)13-21-24(31)29(25(33)34-21)15-18-7-5-16(2)6-8-18/h5-8,13H,4,9-12,15H2,1-3H3
InChIKeyUHOFOBIEODMRNG-UHFFFAOYSA-N
XLogP3.59
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3360773
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3359949
6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 3362476
1-ethyl-5-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3361525
6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316264
1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266568
6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 5267124
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 23429185
1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266251
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 23430473
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 6317701
5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265316

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 3361523) is 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?
The InChIKey is UHOFOBIEODMRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-4-28-22(27-9-11-32-12-10-27)19(17(3)20(14-26)23(28)30)13-21-24(31)29(25(33)34-21)15-18-7-5-16(2)6-8-18/h5-8,13H,4,9-12,15H2,1-3H3.
What are the key properties of 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?
1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 494.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3361523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).