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

C27H28N4O3S2 — CID 22530252

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530252) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (5E)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530252
• Molecular Formula: C27H28N4O3S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.16
• IUPAC Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3c(NC4CCC(C)CC4)nc4ccccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H28N4O3S2/c1-17-6-10-19(11-7-17)28-24-21(25(32)30-14-4-3-5-23(30)29-24)15-22-26(33)31(27(35)36-22)16-18-8-12-20(34-2)13-9-18/h3-5,8-9,12-15,17,19,28H,6-7,10-11,16H2,1-2H3/b22-15+
• InChIKey: DFAFRXXAPBBSLX-PXLXIMEGSA-N
• XLogP: 5.10
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530252) is (5E)-3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3c(NC4CCC(C)CC4)nc4ccccn4c3=O)SC2=S)cc1.

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

The InChIKey is DFAFRXXAPBBSLX-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-17-6-10-19(11-7-17)28-24-21(25(32)30-14-4-3-5-23(30)29-24)15-22-26(33)31(27(35)36-22)16-18-8-12-20(34-2)13-9-18/h3-5,8-9,12-15,17,19,28H,6-7,10-11,16H2,1-2H3/b22-15+.

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

(5E)-3-[(4-methoxyphenyl)methyl]-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 520.68 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methoxyphenyl)methyl]-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 22530252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).