6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C20H26N4O2S2 — CID 3363346

About 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 3363346) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 3363346
• Molecular Formula: C20H26N4O2S2
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.15
• IUPAC Name: 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCN(CC)c1c(C=C2SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c(=O)n1CC
• InChI: InChI=1S/C20H26N4O2S2/c1-7-22(8-2)17-14(13(6)15(11-21)18(25)23(17)9-3)10-16-19(26)24(12(4)5)20(27)28-16/h10,12H,7-9H2,1-6H3
• InChIKey: GDQRFXWTUTUZCD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 3363346) is 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCN(CC)c1c(C=C2SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c(=O)n1CC.

What is the InChIKey of 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is GDQRFXWTUTUZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-7-22(8-2)17-14(13(6)15(11-21)18(25)23(17)9-3)10-16-19(26)24(12(4)5)20(27)28-16/h10,12H,7-9H2,1-6H3.

What are the key properties of 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 418.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3363346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).