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

C35H50N2O7S — CID 54019768

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

propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 54019768) has the molecular formula C35H50N2O7S and a molecular weight of 642.86 g/mol. Its IUPAC name is propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
• PubChem CID: 54019768
• Molecular Formula: C35H50N2O7S
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.33
• IUPAC Name: propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate
• SMILES: CC(C)OC(=O)CC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCN(C)CCOc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C35H50N2O7S/c1-22(2)44-30(38)20-29-32(40)37(14-10-13-36(9)15-16-41-24-11-12-27-28(19-24)43-21-42-27)33(45-29)23-17-25(34(3,4)5)31(39)26(18-23)35(6,7)8/h11-12,17-19,22,29,33,39H,10,13-16,20-21H2,1-9H3
• InChIKey: KYCWCNMNTUFLII-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 54019768) is propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-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 propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

The canonical SMILES for propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate is CC(C)OC(=O)CC1SC(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 propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate?

The InChIKey is KYCWCNMNTUFLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O7S/c1-22(2)44-30(38)20-29-32(40)37(14-10-13-36(9)15-16-41-24-11-12-27-28(19-24)43-21-42-27)33(45-29)23-17-25(34(3,4)5)31(39)26(18-23)35(6,7)8/h11-12,17-19,22,29,33,39H,10,13-16,20-21H2,1-9H3.

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

propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 642.86 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 54019768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).