(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28N4O4S2 — CID 22529798

About (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529798) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22529798
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(N4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C27H28N4O4S2/c1-34-20-10-9-18(16-21(20)35-2)11-15-31-26(33)22(37-27(31)36)17-19-24(29-12-5-3-6-13-29)28-23-8-4-7-14-30(23)25(19)32/h4,7-10,14,16-17H,3,5-6,11-13,15H2,1-2H3/b22-17+
• InChIKey: MEWIHXZEEPSLCL-OQKWZONESA-N
• XLogP: 4.15
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529798) is (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3c(N4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1OC.

What is the InChIKey of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MEWIHXZEEPSLCL-OQKWZONESA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-34-20-10-9-18(16-21(20)35-2)11-15-31-26(33)22(37-27(31)36)17-19-24(29-12-5-3-6-13-29)28-23-8-4-7-14-30(23)25(19)32/h4,7-10,14,16-17H,3,5-6,11-13,15H2,1-2H3/b22-17+.

What are the key properties of (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.68 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).