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

C26H16BrN3O5S2 — CID 46299521

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

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46299521) has the molecular formula C26H16BrN3O5S2 and a molecular weight of 594.47 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46299521
• Molecular Formula: C26H16BrN3O5S2
• Molecular Weight: 594.47 g/mol
• Exact Mass: 592.97
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(Oc3ccc(Br)cc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H16BrN3O5S2/c27-16-5-7-17(8-6-16)35-23-18(24(31)29-10-2-1-3-22(29)28-23)12-21-25(32)30(26(36)37-21)13-15-4-9-19-20(11-15)34-14-33-19/h1-12H,13-14H2/b21-12-
• InChIKey: FHASBCURURCAIU-MTJSOVHGSA-N
• XLogP: 5.38
• TPSA: 82.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	5.38
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 (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46299521) is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(Oc3ccc(Br)cc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2.

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

The InChIKey is FHASBCURURCAIU-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H16BrN3O5S2/c27-16-5-7-17(8-6-16)35-23-18(24(31)29-10-2-1-3-22(29)28-23)12-21-25(32)30(26(36)37-21)13-15-4-9-19-20(11-15)34-14-33-19/h1-12H,13-14H2/b21-12-.

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

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 594.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46299521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).