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

C15H10F3N3O3S — CID 86777434

IUPAC(2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ncc(COC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)s1
InChIInChI=1S/C15H10F3N3O3S/c1-8-19-6-11(25-8)7-23-13(22)10-4-2-9(3-5-10)12-20-14(24-21-12)15(16,17)18/h2-6H,7H2,1H3
InChIKeyCAEMGEBECJBFIK-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.88
Rot. Bonds4

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

(2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 86777434) has the molecular formula C15H10F3N3O3S and a molecular weight of 369.32 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID86777434
Molecular FormulaC15H10F3N3O3S
Molecular Weight369.32 g/mol
Exact Mass369.04
IUPAC Name(2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ncc(COC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)s1
InChIInChI=1S/C15H10F3N3O3S/c1-8-19-6-11(25-8)7-23-13(22)10-4-2-9(3-5-10)12-20-14(24-21-12)15(16,17)18/h2-6H,7H2,1H3
InChIKeyCAEMGEBECJBFIK-UHFFFAOYSA-N
XLogP3.88
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 86777434) is (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is Cc1ncc(COC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)s1.
What is the InChIKey of (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is CAEMGEBECJBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S/c1-8-19-6-11(25-8)7-23-13(22)10-4-2-9(3-5-10)12-20-14(24-21-12)15(16,17)18/h2-6H,7H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate?
(2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 369.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-5-yl)methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 86777434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).