2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid

C22H20ClF3N2O4S — CID 11488937

IUPAC2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H20ClF3N2O4S/c1-12-10-13(4-7-16(12)31-21(2,3)20(29)30)5-9-18-27-19(28-33-18)14-6-8-17(15(23)11-14)32-22(24,25)26/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30)
InChIKeyKXQOZDPRHUGYAO-UHFFFAOYSA-N
MW500.93 g/mol
LogP6.09
Rot. Bonds8

About 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11488937) has the molecular formula C22H20ClF3N2O4S and a molecular weight of 500.93 g/mol. Its IUPAC name is 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11488937
Molecular FormulaC22H20ClF3N2O4S
Molecular Weight500.93 g/mol
Exact Mass500.08
IUPAC Name2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H20ClF3N2O4S/c1-12-10-13(4-7-16(12)31-21(2,3)20(29)30)5-9-18-27-19(28-33-18)14-6-8-17(15(23)11-14)32-22(24,25)26/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30)
InChIKeyKXQOZDPRHUGYAO-UHFFFAOYSA-N
XLogP6.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11488937) is 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KXQOZDPRHUGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4S/c1-12-10-13(4-7-16(12)31-21(2,3)20(29)30)5-9-18-27-19(28-33-18)14-6-8-17(15(23)11-14)32-22(24,25)26/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 500.93 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11488937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).