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

C28H34N4O2S2 — CID 18831047

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

6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831047) has the molecular formula C28H34N4O2S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831047
• Molecular Formula: C28H34N4O2S2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.21
• IUPAC Name: 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccccc2)SC1=S
• InChI: InChI=1S/C28H34N4O2S2/c1-5-8-12-20(6-2)18-32-27(34)24(36-28(32)35)15-22-19(4)23(16-29)26(33)31(7-3)25(22)30-17-21-13-10-9-11-14-21/h9-11,13-15,20,30H,5-8,12,17-18H2,1-4H3/b24-15+
• InChIKey: FPWUPXYWHJKSLI-BUVRLJJBSA-N
• XLogP: 6.08
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831047) is 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccccc2)SC1=S.

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

The InChIKey is FPWUPXYWHJKSLI-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H34N4O2S2/c1-5-8-12-20(6-2)18-32-27(34)24(36-28(32)35)15-22-19(4)23(16-29)26(33)31(7-3)25(22)30-17-21-13-10-9-11-14-21/h9-11,13-15,20,30H,5-8,12,17-18H2,1-4H3/b24-15+.

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

6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 522.74 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-1-ethyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).