ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate

C23H22F3NO4S — CID 10115804

IUPACethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate
SMILESCCOC(=O)COCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C23H22F3NO4S/c1-3-30-21(28)14-29-12-16-5-4-6-19(11-16)31-13-20-15(2)27-22(32-20)17-7-9-18(10-8-17)23(24,25)26/h4-11H,3,12-14H2,1-2H3
InChIKeyMEQANWUWIYPGSR-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.80
Rot. Bonds9

About ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate

ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate (PubChem CID 10115804) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate
PubChem CID10115804
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Nameethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate
SMILESCCOC(=O)COCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C23H22F3NO4S/c1-3-30-21(28)14-29-12-16-5-4-6-19(11-16)31-13-20-15(2)27-22(32-20)17-7-9-18(10-8-17)23(24,25)26/h4-11H,3,12-14H2,1-2H3
InChIKeyMEQANWUWIYPGSR-UHFFFAOYSA-N
XLogP5.80
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate?
The IUPAC name of ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate (CID 10115804) is ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate is CCOC(=O)COCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1.
What is the InChIKey of ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate?
The InChIKey is MEQANWUWIYPGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-3-30-21(28)14-29-12-16-5-4-6-19(11-16)31-13-20-15(2)27-22(32-20)17-7-9-18(10-8-17)23(24,25)26/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate?
ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate has a molecular weight of 465.49 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]acetate is sourced from PubChem (CID 10115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).