methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate

C11H8F3NO3S — CID 90418524

IUPACmethyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2sc(C)nc12
InChIInChI=1S/C11H8F3NO3S/c1-5-15-9-7(10(16)17-2)3-6(4-8(9)19-5)18-11(12,13)14/h3-4H,1-2H3
InChIKeyTVSDPTKIVAGNRQ-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.29
Rot. Bonds2

About methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate

methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate (PubChem CID 90418524) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate
PubChem CID90418524
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Namemethyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2sc(C)nc12
InChIInChI=1S/C11H8F3NO3S/c1-5-15-9-7(10(16)17-2)3-6(4-8(9)19-5)18-11(12,13)14/h3-4H,1-2H3
InChIKeyTVSDPTKIVAGNRQ-UHFFFAOYSA-N
XLogP3.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate (CID 90418524) is methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate is COC(=O)c1cc(OC(F)(F)F)cc2sc(C)nc12.
What is the InChIKey of methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate?
The InChIKey is TVSDPTKIVAGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-5-15-9-7(10(16)17-2)3-6(4-8(9)19-5)18-11(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate?
methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate has a molecular weight of 291.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 90418524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).