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

C27H30N4O3S2 — CID 3362476

About 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

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 (PubChem CID 3362476) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3362476
• Molecular Formula: C27H30N4O3S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.18
• IUPAC Name: 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
• SMILES: CCn1c(N2CC(C)OC(C)C2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H30N4O3S2/c1-6-30-24(29-13-17(3)34-18(4)14-29)21(19(5)22(12-28)25(30)32)11-23-26(33)31(27(35)36-23)15-20-9-7-16(2)8-10-20/h7-11,17-18H,6,13-15H2,1-5H3
• InChIKey: IHFSLIOVELZNCY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1c(N2CC(C)OC(C)C2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 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?

The InChIKey is IHFSLIOVELZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-6-30-24(29-13-17(3)34-18(4)14-29)21(19(5)22(12-28)25(30)32)11-23-26(33)31(27(35)36-23)15-20-9-7-16(2)8-10-20/h7-11,17-18H,6,13-15H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 522.70 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3362476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).