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

C26H27N5O3S2 — CID 3464431

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

3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3464431) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3464431
• Molecular Formula: C26H27N5O3S2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.16
• IUPAC Name: 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=Cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C26H27N5O3S2/c1-4-30-25(33)21(36-26(30)35)16-20-23(27-22-17(2)6-5-11-31(22)24(20)32)29-14-12-28(13-15-29)18-7-9-19(34-3)10-8-18/h5-11,16H,4,12-15H2,1-3H3
• InChIKey: PNHJGTMWUJZRRF-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3464431) is 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is PNHJGTMWUJZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-4-30-25(33)21(36-26(30)35)16-20-23(27-22-17(2)6-5-11-31(22)24(20)32)29-14-12-28(13-15-29)18-7-9-19(34-3)10-8-18/h5-11,16H,4,12-15H2,1-3H3.

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

3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 521.67 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3464431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).