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

C24H26N4O3S2 — CID 3347831

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

6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 3347831) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3347831
• Molecular Formula: C24H26N4O3S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.14
• IUPAC Name: 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N(C)Cc2ccccc2)SC1=S
• InChI: InChI=1S/C24H26N4O3S2/c1-16-18(13-20-23(30)28(24(32)33-20)11-8-12-31-4)21(27(3)22(29)19(16)14-25)26(2)15-17-9-6-5-7-10-17/h5-7,9-10,13H,8,11-12,15H2,1-4H3
• InChIKey: BMKQQKJUMCSXAO-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
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': 'Aliphatic_long_chain', '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-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 3347831) is 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N(C)Cc2ccccc2)SC1=S.

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

The InChIKey is BMKQQKJUMCSXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-16-18(13-20-23(30)28(24(32)33-20)11-8-12-31-4)21(27(3)22(29)19(16)14-25)26(2)15-17-9-6-5-7-10-17/h5-7,9-10,13H,8,11-12,15H2,1-4H3.

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

6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 482.63 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).