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

C21H18F3NO3S — CID 66861267

IUPACmethyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(Cc2ccc(C(F)(F)F)cc2)c2ncsc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13-19(25-12-29-13)18(11-14-3-7-16(8-4-14)21(22,23)24)28-17-9-5-15(6-10-17)20(26)27-2/h3-10,12,18H,11H2,1-2H3
InChIKeyDZAYZMSMTZREPQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.62
Rot. Bonds6

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

methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate (PubChem CID 66861267) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate
PubChem CID66861267
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(Cc2ccc(C(F)(F)F)cc2)c2ncsc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13-19(25-12-29-13)18(11-14-3-7-16(8-4-14)21(22,23)24)28-17-9-5-15(6-10-17)20(26)27-2/h3-10,12,18H,11H2,1-2H3
InChIKeyDZAYZMSMTZREPQ-UHFFFAOYSA-N
XLogP5.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate (CID 66861267) is methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate is COC(=O)c1ccc(OC(Cc2ccc(C(F)(F)F)cc2)c2ncsc2C)cc1.
What is the InChIKey of methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate?
The InChIKey is DZAYZMSMTZREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-13-19(25-12-29-13)18(11-14-3-7-16(8-4-14)21(22,23)24)28-17-9-5-15(6-10-17)20(26)27-2/h3-10,12,18H,11H2,1-2H3.
What are the key properties of methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate?
methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate has a molecular weight of 421.44 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-methyl-1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethoxy]benzoate is sourced from PubChem (CID 66861267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).