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

C29H42N4O2S2 — CID 23430296

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

1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 23430296) has the molecular formula C29H42N4O2S2 and a molecular weight of 542.82 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430296
• Molecular Formula: C29H42N4O2S2
• Molecular Weight: 542.82 g/mol
• Exact Mass: 542.27
• IUPAC Name: 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C29H42N4O2S2/c1-6-9-11-22(8-3)19-33-28(35)25(37-29(33)36)17-23-21(5)24(18-30)27(34)32(14-10-7-2)26(23)31-15-12-20(4)13-16-31/h17,20,22H,6-16,19H2,1-5H3/b25-17+
• InChIKey: NEZUHPVWGSSCSR-KOEQRZSOSA-N
• XLogP: 6.48
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.82
LogP ≤ 5	6.48
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-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 23430296) is 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(C)CC2)SC1=S.

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

The InChIKey is NEZUHPVWGSSCSR-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H42N4O2S2/c1-6-9-11-22(8-3)19-33-28(35)25(37-29(33)36)17-23-21(5)24(18-30)27(34)32(14-10-7-2)26(23)31-15-12-20(4)13-16-31/h17,20,22H,6-16,19H2,1-5H3/b25-17+.

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

1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 542.82 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).