5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25N5O3S2 — CID 3517134

About 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3517134) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3517134
• Molecular Formula: C23H25N5O3S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.14
• IUPAC Name: 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCCN(C)C)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C23H25N5O3S2/c1-15-7-8-19-25-20(24-9-5-10-26(2)3)17(21(29)27(19)13-15)12-18-22(30)28(23(32)33-18)14-16-6-4-11-31-16/h4,6-8,11-13,24H,5,9-10,14H2,1-3H3
• InChIKey: MAEBOXLCGMHPQA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	3.36
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': 'Aliphatic_long_chain', '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-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3517134) is 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCCN(C)C)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1.

What is the InChIKey of 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MAEBOXLCGMHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-15-7-8-19-25-20(24-9-5-10-26(2)3)17(21(29)27(19)13-15)12-18-22(30)28(23(32)33-18)14-16-6-4-11-31-16/h4,6-8,11-13,24H,5,9-10,14H2,1-3H3.

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

5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-(dimethylamino)propylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3517134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).