2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid

C27H20N2O9S — CID 70204273

About 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid

2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid (PubChem CID 70204273) has the molecular formula C27H20N2O9S and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
• PubChem CID: 70204273
• Molecular Formula: C27H20N2O9S
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.09
• IUPAC Name: 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
• SMILES: COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc3nsnc3c2)c(OCC(=O)O)c1
• InChI: InChI=1S/C27H20N2O9S/c1-34-17-5-2-14(22(11-17)35-12-24(30)31)8-18-25(15-3-7-21-23(9-15)37-13-36-21)26(32)38-27(18,33)16-4-6-19-20(10-16)29-39-28-19/h2-7,9-11,33H,8,12-13H2,1H3,(H,30,31)
• InChIKey: OPFHGIWIGJQSGW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid (CID 70204273) is 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid is COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc3nsnc3c2)c(OCC(=O)O)c1.

What is the InChIKey of 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid?

The InChIKey is OPFHGIWIGJQSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O9S/c1-34-17-5-2-14(22(11-17)35-12-24(30)31)8-18-25(15-3-7-21-23(9-15)37-13-36-21)26(32)38-27(18,33)16-4-6-19-20(10-16)29-39-28-19/h2-7,9-11,33H,8,12-13H2,1H3,(H,30,31).

What are the key properties of 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid?

2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid has a molecular weight of 548.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 70204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).