5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O3S2 — CID 3771794

About 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3771794) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3771794
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C24H24N4O3S2/c1-4-25-21-18(22(29)28-14-15(2)5-10-20(28)26-21)13-19-23(30)27(24(32)33-19)12-11-16-6-8-17(31-3)9-7-16/h5-10,13-14,25H,4,11-12H2,1-3H3
• InChIKey: JNCBTRUMDCPSRE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3771794) is 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O.

What is the InChIKey of 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JNCBTRUMDCPSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-4-25-21-18(22(29)28-14-15(2)5-10-20(28)26-21)13-19-23(30)27(24(32)33-19)12-11-16-6-8-17(31-3)9-7-16/h5-10,13-14,25H,4,11-12H2,1-3H3.

What are the key properties of 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3771794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).