5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N4O4S2 — CID 3393788

About 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3393788) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3393788
• Molecular Formula: C23H20N4O4S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.09
• IUPAC Name: 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=Cc2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C23H20N4O4S2/c1-3-26-22(29)18(33-23(26)32)10-15-19(25-20-13(2)5-4-8-27(20)21(15)28)24-11-14-6-7-16-17(9-14)31-12-30-16/h4-10,24H,3,11-12H2,1-2H3
• InChIKey: ZHERCUOUXNQHDN-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
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 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3393788) is 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is ZHERCUOUXNQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-3-26-22(29)18(33-23(26)32)10-15-19(25-20-13(2)5-4-8-27(20)21(15)28)24-11-14-6-7-16-17(9-14)31-12-30-16/h4-10,24H,3,11-12H2,1-2H3.

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

5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.57 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3393788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).