(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H24N6O4S3 — CID 75537971

About (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 75537971) has the molecular formula C23H24N6O4S3 and a molecular weight of 544.68 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 75537971
• Molecular Formula: C23H24N6O4S3
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.10
• IUPAC Name: (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCCn3ccnc3)c(/C=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C23H24N6O4S3/c1-15-3-4-19-26-20(25-6-2-8-27-9-7-24-14-27)17(21(30)28(19)12-15)11-18-22(31)29(23(34)35-18)16-5-10-36(32,33)13-16/h3-4,7,9,11-12,14,16,25H,2,5-6,8,10,13H2,1H3/b18-11-
• InChIKey: QSYQMVUTKVXKKD-WQRHYEAKSA-N
• XLogP: 2.09
• TPSA: 118.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 75537971) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCCn3ccnc3)c(/C=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1.

What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QSYQMVUTKVXKKD-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H24N6O4S3/c1-15-3-4-19-26-20(25-6-2-8-27-9-7-24-14-27)17(21(30)28(19)12-15)11-18-22(31)29(23(34)35-18)16-5-10-36(32,33)13-16/h3-4,7,9,11-12,14,16,25H,2,5-6,8,10,13H2,1H3/b18-11-.

What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 544.68 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[2-(3-imidazol-1-ylpropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 75537971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).