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

C26H26N4O4S2 — CID 3855865

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

5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3855865) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3855865
• Molecular Formula: C26H26N4O4S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CNc2nc3c(C)cccn3c(=O)c2C=C2SC(=S)N(CC3CCCO3)C2=O)cc1
• InChI: InChI=1S/C26H26N4O4S2/c1-16-5-3-11-29-23(16)28-22(27-14-17-7-9-18(33-2)10-8-17)20(24(29)31)13-21-25(32)30(26(35)36-21)15-19-6-4-12-34-19/h3,5,7-11,13,19,27H,4,6,12,14-15H2,1-2H3
• InChIKey: SEFIWUBQMLZJNF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
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 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3855865) is 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CNc2nc3c(C)cccn3c(=O)c2C=C2SC(=S)N(CC3CCCO3)C2=O)cc1.

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

The InChIKey is SEFIWUBQMLZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-16-5-3-11-29-23(16)28-22(27-14-17-7-9-18(33-2)10-8-17)20(24(29)31)13-21-25(32)30(26(35)36-21)15-19-6-4-12-34-19/h3,5,7-11,13,19,27H,4,6,12,14-15H2,1-2H3.

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

5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 522.65 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3855865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).