methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C13H10F3NO2S — CID 11652360

IUPACmethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C13H10F3NO2S/c1-7-10(12(18)19-2)20-11(17-7)8-3-5-9(6-4-8)13(14,15)16/h3-6H,1-2H3
InChIKeyBBCAYMRAAISDNR-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.92
Rot. Bonds2

About methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 11652360) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID11652360
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Namemethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C13H10F3NO2S/c1-7-10(12(18)19-2)20-11(17-7)8-3-5-9(6-4-8)13(14,15)16/h3-6H,1-2H3
InChIKeyBBCAYMRAAISDNR-UHFFFAOYSA-N
XLogP3.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 11652360) is methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is BBCAYMRAAISDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7-10(12(18)19-2)20-11(17-7)8-3-5-9(6-4-8)13(14,15)16/h3-6H,1-2H3.
What are the key properties of methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11652360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).