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

C25H26F3NO4S — CID 10141374

IUPACethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C25H26F3NO4S/c1-6-31-23(30)24(4,5)33-20-12-11-19(13-15(20)2)32-14-21-16(3)29-22(34-21)17-7-9-18(10-8-17)25(26,27)28/h7-13H,6,14H2,1-5H3
InChIKeyNCNIULXXTBGJFD-UHFFFAOYSA-N
MW493.55 g/mol
LogP6.75
Rot. Bonds8

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

ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate (PubChem CID 10141374) has the molecular formula C25H26F3NO4S and a molecular weight of 493.55 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate
PubChem CID10141374
Molecular FormulaC25H26F3NO4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C25H26F3NO4S/c1-6-31-23(30)24(4,5)33-20-12-11-19(13-15(20)2)32-14-21-16(3)29-22(34-21)17-7-9-18(10-8-17)25(26,27)28/h7-13H,6,14H2,1-5H3
InChIKeyNCNIULXXTBGJFD-UHFFFAOYSA-N
XLogP6.75
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate (CID 10141374) is ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate?
The InChIKey is NCNIULXXTBGJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4S/c1-6-31-23(30)24(4,5)33-20-12-11-19(13-15(20)2)32-14-21-16(3)29-22(34-21)17-7-9-18(10-8-17)25(26,27)28/h7-13H,6,14H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate has a molecular weight of 493.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]propanoate is sourced from PubChem (CID 10141374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).