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

C19H20N4O4S3 — CID 5118187

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5118187) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5118187
• Molecular Formula: C19H20N4O4S3
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.06
• IUPAC Name: 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C19H20N4O4S3/c1-3-20-16-13(17(24)22-9-11(2)4-5-15(22)21-16)8-14-18(25)23(19(28)29-14)12-6-7-30(26,27)10-12/h4-5,8-9,12,20H,3,6-7,10H2,1-2H3
• InChIKey: FVXPWVOKMXEVGR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 100.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	1.82
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 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5118187) is 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C2CCS(=O)(=O)C2)C1=O.

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

The InChIKey is FVXPWVOKMXEVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-3-20-16-13(17(24)22-9-11(2)4-5-15(22)21-16)8-14-18(25)23(19(28)29-14)12-6-7-30(26,27)10-12/h4-5,8-9,12,20H,3,6-7,10H2,1-2H3.

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

3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.59 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiolan-3-yl)-5-[[2-(ethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).