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

C28H30N4O3S2 — CID 18805658

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

(5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805658) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805658
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCC1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C28H30N4O3S2/c1-4-20-9-5-6-14-30(20)25-22(26(33)31-15-7-8-18(2)24(31)29-25)16-23-27(34)32(28(36)37-23)17-19-10-12-21(35-3)13-11-19/h7-8,10-13,15-16,20H,4-6,9,14,17H2,1-3H3/b23-16+
• InChIKey: LYRBNSZTXAWLLF-XQNSMLJCSA-N
• XLogP: 5.18
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
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)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805658) is (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O.

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

The InChIKey is LYRBNSZTXAWLLF-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-4-20-9-5-6-14-30(20)25-22(26(33)31-15-7-8-18(2)24(31)29-25)16-23-27(34)32(28(36)37-23)17-19-10-12-21(35-3)13-11-19/h7-8,10-13,15-16,20H,4-6,9,14,17H2,1-3H3/b23-16+.

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

(5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.71 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2-ethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).