7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole

C18H11BrF6N2O2S2 — CID 162034856

IUPAC7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(C(F)(F)F)sc2c1.COc1ccc2nc(C(F)(F)F)sc2c1Br
InChIInChI=1S/C9H5BrF3NOS.C9H6F3NOS/c1-15-5-3-2-4-7(6(5)10)16-8(14-4)9(11,12)13;1-14-5-2-3-6-7(4-5)15-8(13-6)9(10,11)12/h2-3H,1H3;2-4H,1H3
InChIKeyYWMZTSNJJBZNCG-UHFFFAOYSA-N
MW545.32 g/mol
LogP7.41
Rot. Bonds2

About 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole

7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 162034856) has the molecular formula C18H11BrF6N2O2S2 and a molecular weight of 545.32 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole
PubChem CID162034856
Molecular FormulaC18H11BrF6N2O2S2
Molecular Weight545.32 g/mol
Exact Mass543.93
IUPAC Name7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(C(F)(F)F)sc2c1.COc1ccc2nc(C(F)(F)F)sc2c1Br
InChIInChI=1S/C9H5BrF3NOS.C9H6F3NOS/c1-15-5-3-2-4-7(6(5)10)16-8(14-4)9(11,12)13;1-14-5-2-3-6-7(4-5)15-8(13-6)9(10,11)12/h2-3H,1H3;2-4H,1H3
InChIKeyYWMZTSNJJBZNCG-UHFFFAOYSA-N
XLogP7.41
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1-trifluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 79798746
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
CID 158604119
CID 158604119
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414489
6-bromo-N-(2,5-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524846
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622
4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 115296481
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
CID 151587475

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole (CID 162034856) is 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole is COc1ccc2nc(C(F)(F)F)sc2c1.COc1ccc2nc(C(F)(F)F)sc2c1Br.
What is the InChIKey of 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is YWMZTSNJJBZNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NOS.C9H6F3NOS/c1-15-5-3-2-4-7(6(5)10)16-8(14-4)9(11,12)13;1-14-5-2-3-6-7(4-5)15-8(13-6)9(10,11)12/h2-3H,1H3;2-4H,1H3.
What are the key properties of 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole?
7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 545.32 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole;6-methoxy-2-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 162034856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).