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

C20H24N4O2S2 — CID 3363347

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

6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 3363347) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 3363347
• Molecular Formula: C20H24N4O2S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.13
• IUPAC Name: 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N(CC)CC)SC1=S
• InChI: InChI=1S/C20H24N4O2S2/c1-6-10-24-19(26)16(28-20(24)27)11-14-13(5)15(12-21)18(25)23(9-4)17(14)22(7-2)8-3/h6,11H,1,7-10H2,2-5H3
• InChIKey: GFFXORXONBBLDU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	3.28
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': '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-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 3363347) is 6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N(CC)CC)SC1=S.

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

The InChIKey is GFFXORXONBBLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-6-10-24-19(26)16(28-20(24)27)11-14-13(5)15(12-21)18(25)23(9-4)17(14)22(7-2)8-3/h6,11H,1,7-10H2,2-5H3.

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

6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 416.57 g/mol, XLogP of 3.28, 7 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3363347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).