6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile

C23H28N4O3S2 — CID 6317235

About 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile

6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 6317235) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 6317235
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CC(C)OC(C)C2)SC1=S
• InChI: InChI=1S/C23H28N4O3S2/c1-6-8-26-20(25-12-14(3)30-15(4)13-25)17(16(5)18(11-24)21(26)28)10-19-22(29)27(9-7-2)23(31)32-19/h7,10,14-15H,2,6,8-9,12-13H2,1,3-5H3/b19-10-
• InChIKey: QLERYHFVAHEIOG-GRSHGNNSSA-N
• XLogP: 3.44
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.44
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': 'isolated_alkene', '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)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile (CID 6317235) is 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile is C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CC(C)OC(C)C2)SC1=S.

What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile?

The InChIKey is QLERYHFVAHEIOG-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-6-8-26-20(25-12-14(3)30-15(4)13-25)17(16(5)18(11-24)21(26)28)10-19-22(29)27(9-7-2)23(31)32-19/h7,10,14-15H,2,6,8-9,12-13H2,1,3-5H3/b19-10-.

What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile?

6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 472.64 g/mol, XLogP of 3.44, 6 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)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).