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

C19H22N5O2S2+ — CID 3485680

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

3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3485680) has the molecular formula C19H22N5O2S2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3485680
• Molecular Formula: C19H22N5O2S2+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.12
• IUPAC Name: 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C)C3=O)c(N3CC[NH+](C)CC3)nc12
• InChI: InChI=1S/C19H21N5O2S2/c1-12-5-4-6-24-15(12)20-16(23-9-7-21(2)8-10-23)13(17(24)25)11-14-18(26)22(3)19(27)28-14/h4-6,11H,7-10H2,1-3H3/p+1
• InChIKey: QKHHEDLWKPLLPT-UHFFFAOYSA-O
• XLogP: 0.17
• TPSA: 62.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3485680) is 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C)C3=O)c(N3CC[NH+](C)CC3)nc12.

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

The InChIKey is QKHHEDLWKPLLPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O2S2/c1-12-5-4-6-24-15(12)20-16(23-9-7-21(2)8-10-23)13(17(24)25)11-14-18(26)22(3)19(27)28-14/h4-6,11H,7-10H2,1-3H3/p+1.

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

3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[9-methyl-2-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3485680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).