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

C21H18F3NO3S — CID 67073731

IUPACmethyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(OC)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-12-18(17(27-2)13-4-6-15(7-5-13)20(26)28-3)29-19(25-12)14-8-10-16(11-9-14)21(22,23)24/h4-11,17H,1-3H3
InChIKeyVETHBFGIDJXZKX-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.66
Rot. Bonds5

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

methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 67073731) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID67073731
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(OC)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H18F3NO3S/c1-12-18(17(27-2)13-4-6-15(7-5-13)20(26)28-3)29-19(25-12)14-8-10-16(11-9-14)21(22,23)24/h4-11,17H,1-3H3
InChIKeyVETHBFGIDJXZKX-UHFFFAOYSA-N
XLogP5.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate (CID 67073731) is methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate is COC(=O)c1ccc(C(OC)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is VETHBFGIDJXZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-12-18(17(27-2)13-4-6-15(7-5-13)20(26)28-3)29-19(25-12)14-8-10-16(11-9-14)21(22,23)24/h4-11,17H,1-3H3.
What are the key properties of methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate?
methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 421.44 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methoxy-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 67073731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).