2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid

C31H22F4N2O5S — CID 67149249

About 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid

2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid (PubChem CID 67149249) has the molecular formula C31H22F4N2O5S and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
• PubChem CID: 67149249
• Molecular Formula: C31H22F4N2O5S
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.12
• IUPAC Name: 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
• SMILES: COc1c(OCc2ccc(CC(=O)O)cc2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C31H22F4N2O5S/c1-41-28-22(3-2-4-25(28)42-16-18-7-5-17(6-8-18)13-26(38)39)31-37(30(40)27-23(34)14-21(33)15-24(27)35)36-29(43-31)19-9-11-20(32)12-10-19/h2-12,14-15,31H,13,16H2,1H3,(H,38,39)
• InChIKey: LIMRHGBZASFAEP-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid (CID 67149249) is 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid is COc1c(OCc2ccc(CC(=O)O)cc2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.

What is the InChIKey of 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid?

The InChIKey is LIMRHGBZASFAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N2O5S/c1-41-28-22(3-2-4-25(28)42-16-18-7-5-17(6-8-18)13-26(38)39)31-37(30(40)27-23(34)14-21(33)15-24(27)35)36-29(43-31)19-9-11-20(32)12-10-19/h2-12,14-15,31H,13,16H2,1H3,(H,38,39).

What are the key properties of 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid?

2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid has a molecular weight of 610.59 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 67149249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).