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

C11H7BrF3NO3S — CID 134284664

IUPACmethyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)c2nc(Br)sc2c1
InChIInChI=1S/C11H7BrF3NO3S/c1-18-9(17)5-2-6(19-4-11(13,14)15)8-7(3-5)20-10(12)16-8/h2-3H,4H2,1H3
InChIKeyOLEOXAQNCBIHTP-UHFFFAOYSA-N
MW370.15 g/mol
LogP3.79
Rot. Bonds3

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

methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate (PubChem CID 134284664) has the molecular formula C11H7BrF3NO3S and a molecular weight of 370.15 g/mol. Its IUPAC name is methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
PubChem CID134284664
Molecular FormulaC11H7BrF3NO3S
Molecular Weight370.15 g/mol
Exact Mass368.93
IUPAC Namemethyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)c2nc(Br)sc2c1
InChIInChI=1S/C11H7BrF3NO3S/c1-18-9(17)5-2-6(19-4-11(13,14)15)8-7(3-5)20-10(12)16-8/h2-3H,4H2,1H3
InChIKeyOLEOXAQNCBIHTP-UHFFFAOYSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate (CID 134284664) is methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(OCC(F)(F)F)c2nc(Br)sc2c1.
What is the InChIKey of methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate?
The InChIKey is OLEOXAQNCBIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO3S/c1-18-9(17)5-2-6(19-4-11(13,14)15)8-7(3-5)20-10(12)16-8/h2-3H,4H2,1H3.
What are the key properties of methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate?
methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(2,2,2-trifluoroethoxy)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 134284664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).