3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one

C31H44N2O6S — CID 54039594

About 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one

3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one (PubChem CID 54039594) has the molecular formula C31H44N2O6S and a molecular weight of 572.77 g/mol. Its IUPAC name is 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one
• PubChem CID: 54039594
• Molecular Formula: C31H44N2O6S
• Molecular Weight: 572.77 g/mol
• Exact Mass: 572.29
• IUPAC Name: 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one
• SMILES: COC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C31H44N2O6S/c1-30(2,3)22-16-20(17-23(26(22)34)31(4,5)6)28-33(27(35)29(36-8)40-28)13-9-12-32(7)14-15-37-21-10-11-24-25(18-21)39-19-38-24/h10-11,16-18,28-29,34H,9,12-15,19H2,1-8H3
• InChIKey: LLKFYGADCSLWJL-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one?

The IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one (CID 54039594) is 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one is COC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one?

The InChIKey is LLKFYGADCSLWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O6S/c1-30(2,3)22-16-20(17-23(26(22)34)31(4,5)6)28-33(27(35)29(36-8)40-28)13-9-12-32(7)14-15-37-21-10-11-24-25(18-21)39-19-38-24/h10-11,16-18,28-29,34H,9,12-15,19H2,1-8H3.

What are the key properties of 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one?

3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one has a molecular weight of 572.77 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-5-methoxy-1,3-thiazolidin-4-one is sourced from PubChem (CID 54039594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).