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

C23H22ClF3N2O5S — CID 21018919

IUPACethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C23H22ClF3N2O5S/c1-5-31-21(30)22(3,4)33-17-9-7-15(10-13(17)2)32-12-19-28-20(29-35-19)14-6-8-18(16(24)11-14)34-23(25,26)27/h6-11H,5,12H2,1-4H3
InChIKeyNWZQBQASCXHTBK-UHFFFAOYSA-N
MW530.95 g/mol
LogP6.37
Rot. Bonds9

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

ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 21018919) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID21018919
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC Nameethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C23H22ClF3N2O5S/c1-5-31-21(30)22(3,4)33-17-9-7-15(10-13(17)2)32-12-19-28-20(29-35-19)14-6-8-18(16(24)11-14)34-23(25,26)27/h6-11H,5,12H2,1-4H3
InChIKeyNWZQBQASCXHTBK-UHFFFAOYSA-N
XLogP6.37
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.95
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate (CID 21018919) is ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)cc1C.
What is the InChIKey of ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is NWZQBQASCXHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c1-5-31-21(30)22(3,4)33-17-9-7-15(10-13(17)2)32-12-19-28-20(29-35-19)14-6-8-18(16(24)11-14)34-23(25,26)27/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 530.95 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 21018919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).