3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N4O3S2 — CID 3773437

About 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3773437) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3773437
• Molecular Formula: C25H26N4O3S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.14
• IUPAC Name: 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C25H26N4O3S2/c1-4-12-26-21-19(23(30)28-13-5-6-16(2)22(28)27-21)15-20-24(31)29(25(33)34-20)14-11-17-7-9-18(32-3)10-8-17/h5-10,13,15,26H,4,11-12,14H2,1-3H3
• InChIKey: BSTGFBNJXBJKRK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.28
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 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3773437) is 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[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-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCNc1nc2c(C)cccn2c(=O)c1C=C1SC(=S)N(CCc2ccc(OC)cc2)C1=O.

What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BSTGFBNJXBJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-4-12-26-21-19(23(30)28-13-5-6-16(2)22(28)27-21)15-20-24(31)29(25(33)34-20)14-11-17-7-9-18(32-3)10-8-17/h5-10,13,15,26H,4,11-12,14H2,1-3H3.

What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)ethyl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3773437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).