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

C23H22F3NO4S — CID 22727993

IUPACmethyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OC)c1
InChIInChI=1S/C23H22F3NO4S/c1-14-20(32-22(27-14)16-6-8-17(9-7-16)23(24,25)26)13-31-18-10-4-15(12-19(18)29-2)5-11-21(28)30-3/h4,6-10,12H,5,11,13H2,1-3H3
InChIKeyOBLIYYKVAGNUHN-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.83
Rot. Bonds8

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

methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate (PubChem CID 22727993) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
PubChem CID22727993
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Namemethyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OC)c1
InChIInChI=1S/C23H22F3NO4S/c1-14-20(32-22(27-14)16-6-8-17(9-7-16)23(24,25)26)13-31-18-10-4-15(12-19(18)29-2)5-11-21(28)30-3/h4,6-10,12H,5,11,13H2,1-3H3
InChIKeyOBLIYYKVAGNUHN-UHFFFAOYSA-N
XLogP5.83
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate (CID 22727993) is methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c(OC)c1.
What is the InChIKey of methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate?
The InChIKey is OBLIYYKVAGNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-14-20(32-22(27-14)16-6-8-17(9-7-16)23(24,25)26)13-31-18-10-4-15(12-19(18)29-2)5-11-21(28)30-3/h4,6-10,12H,5,11,13H2,1-3H3.
What are the key properties of methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate?
methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate has a molecular weight of 465.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 22727993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).