(5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N4O2S2 — CID 45126846

About (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 45126846) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 45126846
• Molecular Formula: C18H20N4O2S2
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.10
• IUPAC Name: (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)/C(=C/c2c(N(C)C)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C18H20N4O2S2/c1-11(2)10-22-17(24)13(26-18(22)25)9-12-15(20(3)4)19-14-7-5-6-8-21(14)16(12)23/h5-9,11H,10H2,1-4H3/b13-9-
• InChIKey: CFQGAWKIJUYBKQ-LCYFTJDESA-N
• XLogP: 2.62
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 45126846) is (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2c(N(C)C)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is CFQGAWKIJUYBKQ-LCYFTJDESA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-11(2)10-22-17(24)13(26-18(22)25)9-12-15(20(3)4)19-14-7-5-6-8-21(14)16(12)23/h5-9,11H,10H2,1-4H3/b13-9-.

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

(5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.52 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 45126846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).