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

C23H28N4O4S3 — CID 2029900

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

(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2029900) has the molecular formula C23H28N4O4S3 and a molecular weight of 520.70 g/mol. Its IUPAC name is (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2029900
• Molecular Formula: C23H28N4O4S3
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.13
• IUPAC Name: (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C23H28N4O4S3/c1-4-9-25(10-5-2)20-17(21(28)26-13-15(3)6-7-19(26)24-20)12-18-22(29)27(23(32)33-18)16-8-11-34(30,31)14-16/h6-7,12-13,16H,4-5,8-11,14H2,1-3H3/b18-12+/t16-/m1/s1
• InChIKey: IJSWRMUKAVQFBN-YAJBTMAUSA-N
• XLogP: 3.02
• TPSA: 92.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
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 (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2029900) is (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O.

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

The InChIKey is IJSWRMUKAVQFBN-YAJBTMAUSA-N. The full InChI is InChI=1S/C23H28N4O4S3/c1-4-9-25(10-5-2)20-17(21(28)26-13-15(3)6-7-19(26)24-20)12-18-22(29)27(23(32)33-18)16-8-11-34(30,31)14-16/h6-7,12-13,16H,4-5,8-11,14H2,1-3H3/b18-12+/t16-/m1/s1.

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

(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2029900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).