(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N4O4S3 — CID 18805925

About (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805925) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805925
• Molecular Formula: C20H22N4O4S3
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.08
• IUPAC Name: (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C20H22N4O4S3/c1-12(2)10-21-17-14(18(25)23-7-4-3-5-16(23)22-17)9-15-19(26)24(20(29)30-15)13-6-8-31(27,28)11-13/h3-5,7,9,12-13,21H,6,8,10-11H2,1-2H3/b15-9+
• InChIKey: JAYYCKRQEWIZOO-OQLLNIDSSA-N
• XLogP: 2.15
• TPSA: 100.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	2.15
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 (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805925) is (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C2CCS(=O)(=O)C2)C1=O.

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

The InChIKey is JAYYCKRQEWIZOO-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-12(2)10-21-17-14(18(25)23-7-4-3-5-16(23)22-17)9-15-19(26)24(20(29)30-15)13-6-8-31(27,28)11-13/h3-5,7,9,12-13,21H,6,8,10-11H2,1-2H3/b15-9+.

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

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.62 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).