(5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H23N3O5S3 — CID 18817398

About (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817398) has the molecular formula C25H23N3O5S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817398
• Molecular Formula: C25H23N3O5S3
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.08
• IUPAC Name: (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c1
• InChI: InChI=1S/C25H23N3O5S3/c1-14-9-15(2)11-18(10-14)33-22-19(23(29)27-7-4-5-16(3)21(27)26-22)12-20-24(30)28(25(34)35-20)17-6-8-36(31,32)13-17/h4-5,7,9-12,17H,6,8,13H2,1-3H3/b20-12+
• InChIKey: VBTKEQHJUUOGFR-UDWIEESQSA-N
• XLogP: 3.80
• TPSA: 98.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.80
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 (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817398) is (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c1.

What is the InChIKey of (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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 VBTKEQHJUUOGFR-UDWIEESQSA-N. The full InChI is InChI=1S/C25H23N3O5S3/c1-14-9-15(2)11-18(10-14)33-22-19(23(29)27-7-4-5-16(3)21(27)26-22)12-20-24(30)28(25(34)35-20)17-6-8-36(31,32)13-17/h4-5,7,9-12,17H,6,8,13H2,1-3H3/b20-12+.

What are the key properties of (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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-(3,5-dimethylphenoxy)-9-methyl-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 541.68 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(3,5-dimethylphenoxy)-9-methyl-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 18817398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).