(5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H36N4O2S2 — CID 22529634

About (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529634) has the molecular formula C27H36N4O2S2 and a molecular weight of 512.75 g/mol. Its IUPAC name is (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529634
• Molecular Formula: C27H36N4O2S2
• Molecular Weight: 512.75 g/mol
• Exact Mass: 512.23
• IUPAC Name: (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C\c2c(NC3CCC(C)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C27H36N4O2S2/c1-4-6-9-19(5-2)17-31-26(33)22(35-27(31)34)16-21-24(28-20-13-11-18(3)12-14-20)29-23-10-7-8-15-30(23)25(21)32/h7-8,10,15-16,18-20,28H,4-6,9,11-14,17H2,1-3H3/b22-16+
• InChIKey: LAHKKZMCZJZYTE-CJLVFECKSA-N
• XLogP: 6.10
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.75
LogP ≤ 5	6.10
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 (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529634) is (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C\c2c(NC3CCC(C)CC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LAHKKZMCZJZYTE-CJLVFECKSA-N. The full InChI is InChI=1S/C27H36N4O2S2/c1-4-6-9-19(5-2)17-31-26(33)22(35-27(31)34)16-21-24(28-20-13-11-18(3)12-14-20)29-23-10-7-8-15-30(23)25(21)32/h7-8,10,15-16,18-20,28H,4-6,9,11-14,17H2,1-3H3/b22-16+.

What are the key properties of (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.75 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-ethylhexyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).