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

C29H26N4O4S2 — CID 6615769

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

5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6615769) has the molecular formula C29H26N4O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6615769
• Molecular Formula: C29H26N4O4S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.14
• IUPAC Name: 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)C(=Cc3c(NCc4ccccc4)nc4ccccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C29H26N4O4S2/c1-36-22-12-11-19(16-23(22)37-2)13-15-33-28(35)24(39-29(33)38)17-21-26(30-18-20-8-4-3-5-9-20)31-25-10-6-7-14-32(25)27(21)34/h3-12,14,16-17,30H,13,15,18H2,1-2H3
• InChIKey: IZZBYXJDQICSMY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.77
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-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6615769) is 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3c(NCc4ccccc4)nc4ccccn4c3=O)SC2=S)cc1OC.

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

The InChIKey is IZZBYXJDQICSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S2/c1-36-22-12-11-19(16-23(22)37-2)13-15-33-28(35)24(39-29(33)38)17-21-26(30-18-20-8-4-3-5-9-20)31-25-10-6-7-14-32(25)27(21)34/h3-12,14,16-17,30H,13,15,18H2,1-2H3.

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

5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 558.69 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(benzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6615769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).