7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole

C9H6F3NOS — CID 119086450

IUPAC7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole
SMILESCOc1cccc2c(C(F)(F)F)nsc12
InChIInChI=1S/C9H6F3NOS/c1-14-6-4-2-3-5-7(6)15-13-8(5)9(10,11)12/h2-4H,1H3
InChIKeySXJXZLKTMMYLIS-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.32
Rot. Bonds1

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

7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole (PubChem CID 119086450) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole
PubChem CID119086450
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole
SMILESCOc1cccc2c(C(F)(F)F)nsc12
InChIInChI=1S/C9H6F3NOS/c1-14-6-4-2-3-5-7(6)15-13-8(5)9(10,11)12/h2-4H,1H3
InChIKeySXJXZLKTMMYLIS-UHFFFAOYSA-N
XLogP3.32
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
7-Methoxy-3-methylbenzo[d]isothiazole
CID 13952025
3-Methoxy-7-(oxiranylmethoxy)-1,2-benzisothiazole
CID 198772
5-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 146163285
5-Methoxybenzo[c]isothiazole
CID 12255801
5-Methoxy-3-methylbenzo[d]isothiazole
CID 12607085
7-Methoxybenzo[d]isothiazole
CID 13123247
7-Methoxybenzo[d]isothiazol-3-amine
CID 13123248
3-(4-Methoxyphenyl)-1,2-benzothiazole
CID 102173718
7-(Difluoromethoxy)benzo[d]isothiazole
CID 19384355
6-Methoxy-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22313952
(5-(Trifluoromethyl)-3-(3-methoxyphenyl)isothiazol-4-yl)methyl methanesulfonate
CID 90418887

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole?
The IUPAC name of 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole (CID 119086450) is 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole.
What is the SMILES notation for 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole?
The canonical SMILES for 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole is COc1cccc2c(C(F)(F)F)nsc12.
What is the InChIKey of 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole?
The InChIKey is SXJXZLKTMMYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS/c1-14-6-4-2-3-5-7(6)15-13-8(5)9(10,11)12/h2-4H,1H3.
What are the key properties of 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole?
7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole has a molecular weight of 233.21 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(trifluoromethyl)-1,2-benzothiazole is sourced from PubChem (CID 119086450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).