3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N4O4S2 — CID 3146792

About 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3146792) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3146792
• Molecular Formula: C21H18N4O4S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.08
• IUPAC Name: 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C21H18N4O4S2/c26-19-15(12-16-20(27)25(21(30)31-16)13-14-4-3-9-29-14)18(23-7-10-28-11-8-23)22-17-5-1-2-6-24(17)19/h1-6,9,12H,7-8,10-11,13H2
• InChIKey: AVCQAKXEFWGMAJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 80.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.53
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 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3146792) is 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1.

What is the InChIKey of 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AVCQAKXEFWGMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c26-19-15(12-16-20(27)25(21(30)31-16)13-14-4-3-9-29-14)18(23-7-10-28-11-8-23)22-17-5-1-2-6-24(17)19/h1-6,9,12H,7-8,10-11,13H2.

What are the key properties of 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.53 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3146792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).