7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole

C9H6F3NOS — CID 119086449

IUPAC7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole
SMILESCOc1ccc(C(F)(F)F)c2cnsc12
InChIInChI=1S/C9H6F3NOS/c1-14-7-3-2-6(9(10,11)12)5-4-13-15-8(5)7/h2-4H,1H3
InChIKeyQWWABKHXVARHFB-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.32
Rot. Bonds1

About 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole

7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole (PubChem CID 119086449) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole
PubChem CID119086449
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole
SMILESCOc1ccc(C(F)(F)F)c2cnsc12
InChIInChI=1S/C9H6F3NOS/c1-14-7-3-2-6(9(10,11)12)5-4-13-15-8(5)7/h2-4H,1H3
InChIKeyQWWABKHXVARHFB-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

7-Methoxybenzo[d]isothiazole
CID 13123247
7-(Difluoromethoxy)benzo[d]isothiazole
CID 19384355
4-Fluoro-6-methoxy-1,2-benzothiazole
CID 130064204
5-(3,5-Difluorophenoxy)-4-methyl-1,2-benzothiazole
CID 175748465
5-(Difluoromethoxy)benzo[d]isothiazole
CID 85681796
4-Fluoro-7-methoxy-1,2-benzothiazole
CID 119083531
7-Methoxy-3-(trifluoromethyl)-1,2-benzothiazole
CID 119086450
7-(Trifluoromethoxy)benzo[d]isothiazole
CID 121231920
6-(Trifluoromethoxy)-1,2-benzothiazole
CID 121231921
5-(Difluoromethoxy)-1,2-benzothiazole
CID 121231922
6-(Difluoromethoxy)-1,2-benzothiazole
CID 121231923
5-Fluoro-7-methoxy-1,2-benzothiazole
CID 130064226

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole?
The IUPAC name of 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole (CID 119086449) is 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole.
What is the SMILES notation for 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole?
The canonical SMILES for 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole is COc1ccc(C(F)(F)F)c2cnsc12.
What is the InChIKey of 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole?
The InChIKey is QWWABKHXVARHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS/c1-14-7-3-2-6(9(10,11)12)5-4-13-15-8(5)7/h2-4H,1H3.
What are the key properties of 7-methoxy-4-(trifluoromethyl)-1,2-benzothiazole?
7-methoxy-4-(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-4-(trifluoromethyl)-1,2-benzothiazole is sourced from PubChem (CID 119086449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).