1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile

C29H33ClN4O2S2 — CID 5266790

About 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5266790) has the molecular formula C29H33ClN4O2S2 and a molecular weight of 569.20 g/mol. Its IUPAC name is 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5266790
• Molecular Formula: C29H33ClN4O2S2
• Molecular Weight: 569.20 g/mol
• Exact Mass: 568.17
• IUPAC Name: 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H33ClN4O2S2/c1-5-6-11-33-26(32-15-18(2)12-19(3)16-32)22(20(4)23(14-31)27(33)35)13-25-28(36)34(29(37)38-25)17-21-9-7-8-10-24(21)30/h7-10,13,18-19H,5-6,11-12,15-17H2,1-4H3
• InChIKey: VCQPLMQPVJIKOS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.20
LogP ≤ 5	6.37
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 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 5266790) is 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is VCQPLMQPVJIKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S2/c1-5-6-11-33-26(32-15-18(2)12-19(3)16-32)22(20(4)23(14-31)27(33)35)13-25-28(36)34(29(37)38-25)17-21-9-7-8-10-24(21)30/h7-10,13,18-19H,5-6,11-12,15-17H2,1-4H3.

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

1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 569.20 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5266790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).