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

C10H5F4NO2S — CID 90417281

IUPACmethyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C10H5F4NO2S/c1-17-8(16)5-2-4(11)3-6-7(5)15-9(18-6)10(12,13)14/h2-3H,1H3
InChIKeySUMCQNAUOPPKHY-UHFFFAOYSA-N
MW279.21 g/mol
LogP3.24
Rot. Bonds1

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

methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate (PubChem CID 90417281) has the molecular formula C10H5F4NO2S and a molecular weight of 279.21 g/mol. Its IUPAC name is methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate
PubChem CID90417281
Molecular FormulaC10H5F4NO2S
Molecular Weight279.21 g/mol
Exact Mass279.00
IUPAC Namemethyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2sc(C(F)(F)F)nc12
InChIInChI=1S/C10H5F4NO2S/c1-17-8(16)5-2-4(11)3-6-7(5)15-9(18-6)10(12,13)14/h2-3H,1H3
InChIKeySUMCQNAUOPPKHY-UHFFFAOYSA-N
XLogP3.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate (CID 90417281) is methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate is COC(=O)c1cc(F)cc2sc(C(F)(F)F)nc12.
What is the InChIKey of methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate?
The InChIKey is SUMCQNAUOPPKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO2S/c1-17-8(16)5-2-4(11)3-6-7(5)15-9(18-6)10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate?
methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate has a molecular weight of 279.21 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-2-(trifluoromethyl)-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 90417281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).