3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28N4O5S2 — CID 4918152

About 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4918152) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)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-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4918152
• Molecular Formula: C27H28N4O5S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.15
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCCOC(C)C)c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1
• InChI: InChI=1S/C27H28N4O5S2/c1-16(2)34-10-4-9-28-24-19(25(32)30-13-17(3)5-8-23(30)29-24)12-22-26(33)31(27(37)38-22)14-18-6-7-20-21(11-18)36-15-35-20/h5-8,11-13,16,28H,4,9-10,14-15H2,1-3H3
• InChIKey: OYGYWHDPIYPREU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)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-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4918152) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)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-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)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-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCCOC(C)C)c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is OYGYWHDPIYPREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-16(2)34-10-4-9-28-24-19(25(32)30-13-17(3)5-8-23(30)29-24)12-22-26(33)31(27(37)38-22)14-18-6-7-20-21(11-18)36-15-35-20/h5-8,11-13,16,28H,4,9-10,14-15H2,1-3H3.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 552.68 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4918152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).