(5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H24N4O6S3 — CID 19260655

About (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19260655) has the molecular formula C23H24N4O6S3 and a molecular weight of 548.67 g/mol. Its IUPAC name is (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 19260655
• Molecular Formula: C23H24N4O6S3
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.09
• IUPAC Name: (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H24N4O6S3/c28-20-16(13-17-21(29)27(22(34)35-17)15-4-12-36(30,31)14-15)19(24-18-3-1-2-7-26(18)20)25-8-5-23(6-9-25)32-10-11-33-23/h1-3,7,13,15H,4-6,8-12,14H2/b17-13+
• InChIKey: MRWWWNLYJHOLOG-GHRIWEEISA-N
• XLogP: 1.43
• TPSA: 110.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19260655) is (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(N3CCC4(CC3)OCCO4)nc3ccccn3c2=O)SC(=S)N1C1CCS(=O)(=O)C1.

What is the InChIKey of (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MRWWWNLYJHOLOG-GHRIWEEISA-N. The full InChI is InChI=1S/C23H24N4O6S3/c28-20-16(13-17-21(29)27(22(34)35-17)15-4-12-36(30,31)14-15)19(24-18-3-1-2-7-26(18)20)25-8-5-23(6-9-25)32-10-11-33-23/h1-3,7,13,15H,4-6,8-12,14H2/b17-13+.

What are the key properties of (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 548.67 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19260655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).