ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate

C34H48N2O7S — CID 19600870

About ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate

ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 19600870) has the molecular formula C34H48N2O7S and a molecular weight of 628.83 g/mol. Its IUPAC name is ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
• PubChem CID: 19600870
• Molecular Formula: C34H48N2O7S
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.32
• IUPAC Name: ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
• SMILES: CCOC(=O)CC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OOC3)C1=O
• InChI: InChI=1S/C34H48N2O7S/c1-9-40-29(37)20-28-31(39)36(14-10-13-35(8)15-16-41-24-12-11-22-21-42-43-27(22)19-24)32(44-28)23-17-25(33(2,3)4)30(38)26(18-23)34(5,6)7/h11-12,17-19,28,32,38H,9-10,13-16,20-21H2,1-8H3
• InChIKey: KHSIKAFEXIHFJR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

The IUPAC name of ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 19600870) is ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

The canonical SMILES for ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate is CCOC(=O)CC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OOC3)C1=O.

What is the InChIKey of ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

The InChIKey is KHSIKAFEXIHFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O7S/c1-9-40-29(37)20-28-31(39)36(14-10-13-35(8)15-16-41-24-12-11-22-21-42-43-27(22)19-24)32(44-28)23-17-25(33(2,3)4)30(38)26(18-23)34(5,6)7/h11-12,17-19,28,32,38H,9-10,13-16,20-21H2,1-8H3.

What are the key properties of ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 628.83 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 19600870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).