3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H20N4O4S2 — CID 3784440

About 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3784440) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3784440
• Molecular Formula: C23H20N4O4S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.09
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)Nc1nc2ccccn2c(=O)c1C=C1SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C23H20N4O4S2/c1-13(2)24-20-15(21(28)26-8-4-3-5-19(26)25-20)10-18-22(29)27(23(32)33-18)11-14-6-7-16-17(9-14)31-12-30-16/h3-10,13,24H,11-12H2,1-2H3
• InChIKey: UQIRXKLRSWOJEF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.64
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-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3784440) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Nc1nc2ccccn2c(=O)c1C=C1SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UQIRXKLRSWOJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-13(2)24-20-15(21(28)26-8-4-3-5-19(26)25-20)10-18-22(29)27(23(32)33-18)11-14-6-7-16-17(9-14)31-12-30-16/h3-10,13,24H,11-12H2,1-2H3.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(propan-2-ylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).