3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H23N3O3S3 — CID 3360640

About 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3360640) has the molecular formula C28H23N3O3S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3360640
• Molecular Formula: C28H23N3O3S3
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.09
• IUPAC Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3c(Sc4ccc(C)cc4)nc4ccccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C28H23N3O3S3/c1-18-6-12-21(13-7-18)36-25-22(26(32)30-15-4-3-5-24(30)29-25)17-23-27(33)31(28(35)37-23)16-14-19-8-10-20(34-2)11-9-19/h3-13,15,17H,14,16H2,1-2H3
• InChIKey: ZKQXISHJHINRKO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 63.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3360640) is 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3c(Sc4ccc(C)cc4)nc4ccccn4c3=O)SC2=S)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZKQXISHJHINRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S3/c1-18-6-12-21(13-7-18)36-25-22(26(32)30-15-4-3-5-24(30)29-25)17-23-27(33)31(28(35)37-23)16-14-19-8-10-20(34-2)11-9-19/h3-13,15,17H,14,16H2,1-2H3.

What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 545.71 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)ethyl]-5-[[2-(4-methylphenyl)sulfanyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3360640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).