(5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H32N4O3S2 — CID 22529926

About (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529926) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-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-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529926
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C\c2c(NC3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C25H32N4O3S2/c1-4-32-14-6-13-29-24(31)20(34-25(29)33)15-19-21(26-18-10-8-16(2)9-11-18)27-22-17(3)7-5-12-28(22)23(19)30/h5,7,12,15-16,18,26H,4,6,8-11,13-14H2,1-3H3/b20-15+
• InChIKey: XNIRSCZFKFSAQI-HMMYKYKNSA-N
• XLogP: 4.62
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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 (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-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-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529926) is (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-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-(3-ethoxypropyl)-5-[[9-methyl-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-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C\c2c(NC3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XNIRSCZFKFSAQI-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-4-32-14-6-13-29-24(31)20(34-25(29)33)15-19-21(26-18-10-8-16(2)9-11-18)27-22-17(3)7-5-12-28(22)23(19)30/h5,7,12,15-16,18,26H,4,6,8-11,13-14H2,1-3H3/b20-15+.

What are the key properties of (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-ethoxypropyl)-5-[[9-methyl-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 500.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-ethoxypropyl)-5-[[9-methyl-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 22529926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).