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

C21H28N4O2S2 — CID 3363348

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

5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 3363348) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3363348
• Molecular Formula: C21H28N4O2S2
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.17
• IUPAC Name: 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N(CC)CC)SC1=S
• InChI: InChI=1S/C21H28N4O2S2/c1-7-13(5)25-20(27)17(29-21(25)28)11-15-14(6)16(12-22)19(26)24(10-4)18(15)23(8-2)9-3/h11,13H,7-10H2,1-6H3
• InChIKey: ZWPTVJUAJHAHFZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	3.89
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 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 3363348) is 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCC(C)N1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N(CC)CC)SC1=S.

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

The InChIKey is ZWPTVJUAJHAHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-7-13(5)25-20(27)17(29-21(25)28)11-15-14(6)16(12-22)19(26)24(10-4)18(15)23(8-2)9-3/h11,13H,7-10H2,1-6H3.

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

5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 432.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).