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

C21H26N4O2S2 — CID 3346824

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

5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 3346824) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3346824
• Molecular Formula: C21H26N4O2S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.15
• IUPAC Name: 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCN(CC)c1c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c(=O)n1C
• InChI: InChI=1S/C21H26N4O2S2/c1-5-24(6-2)18-15(13(3)16(12-22)19(26)23(18)4)11-17-20(27)25(21(28)29-17)14-9-7-8-10-14/h11,14H,5-10H2,1-4H3
• InChIKey: WQKVXLCSCKBIKX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	3.56
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-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 3346824) is 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCN(CC)c1c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c(=O)n1C.

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

The InChIKey is WQKVXLCSCKBIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-24(6-2)18-15(13(3)16(12-22)19(26)23(18)4)11-17-20(27)25(21(28)29-17)14-9-7-8-10-14/h11,14H,5-10H2,1-4H3.

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

5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 430.60 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(diethylamino)-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3346824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).