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

C24H24F3NO4S — CID 10116630

IUPACethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C24H24F3NO4S/c1-5-30-21(29)13-31-20-11-10-19(12-14(20)2)32-16(4)22-15(3)28-23(33-22)17-6-8-18(9-7-17)24(25,26)27/h6-12,16H,5,13H2,1-4H3
InChIKeyZXHJTFHHPIOPGB-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.53
Rot. Bonds8

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

ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate (PubChem CID 10116630) has the molecular formula C24H24F3NO4S and a molecular weight of 479.52 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate
PubChem CID10116630
Molecular FormulaC24H24F3NO4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Nameethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C24H24F3NO4S/c1-5-30-21(29)13-31-20-11-10-19(12-14(20)2)32-16(4)22-15(3)28-23(33-22)17-6-8-18(9-7-17)24(25,26)27/h6-12,16H,5,13H2,1-4H3
InChIKeyZXHJTFHHPIOPGB-UHFFFAOYSA-N
XLogP6.53
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate (CID 10116630) is ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate?
The InChIKey is ZXHJTFHHPIOPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4S/c1-5-30-21(29)13-31-20-11-10-19(12-14(20)2)32-16(4)22-15(3)28-23(33-22)17-6-8-18(9-7-17)24(25,26)27/h6-12,16H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate?
ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate has a molecular weight of 479.52 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]acetate is sourced from PubChem (CID 10116630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).