5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole

C14H7F3N2O3S — CID 13269401

IUPAC5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N2O3S/c15-14(16,17)11-6-9(19(20)21)1-3-12(11)22-10-2-4-13-8(5-10)7-18-23-13/h1-7H
InChIKeyRZWIKGFTFWXUHZ-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.02
Rot. Bonds3

About 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole

5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole (PubChem CID 13269401) has the molecular formula C14H7F3N2O3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole.

Molecular Properties

Compound Name5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
PubChem CID13269401
Molecular FormulaC14H7F3N2O3S
Molecular Weight340.28 g/mol
Exact Mass340.01
IUPAC Name5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H7F3N2O3S/c15-14(16,17)11-6-9(19(20)21)1-3-12(11)22-10-2-4-13-8(5-10)7-18-23-13/h1-7H
InChIKeyRZWIKGFTFWXUHZ-UHFFFAOYSA-N
XLogP5.02
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 4-(1,2-benzisothiazol-5-yloxy)-3-(trifluoromethyl)-
CID 13269402
1,2-Benzisothiazole, 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-
CID 23320449
5-[4'-(N-methoxy-N-methylaminocarbonylamino)-2'-trifluoromethylphenoxy]-benzisothiazole
CID 53826873
4-(1,2-Benzoisothiazol-4-yloxy)-3-(trifluoromethyl)aniline
CID 68629469
4-(1,2-Benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 158607453
5-(4-Nitrophenoxy)-1,2-benzothiazole
CID 13269397
4-[(1,2-Benzothiazol-5-yl)oxy]aniline
CID 13269398
5-(4-Isocyanatophenoxy)-1,2-benzothiazole
CID 13269399
5-(2-Chloro-4-nitrophenoxy)-1,2-benzothiazole
CID 13269400
7-Nitro-4-benzyloxy-1,2-benzisothiazole
CID 20349942
4-(1,2-Benzothiazol-4-yloxy)-3-fluoroaniline;1,2-difluoro-4-nitrobenzene
CID 158842039
4-(1,2-Benzothiazol-4-yloxy)-3-methylaniline;1-fluoro-2-methyl-4-nitrobenzene
CID 159427433

Frequently Asked Questions

What is the IUPAC name of 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The IUPAC name of 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole (CID 13269401) is 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole.
What is the SMILES notation for 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The canonical SMILES for 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole is O=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The InChIKey is RZWIKGFTFWXUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O3S/c15-14(16,17)11-6-9(19(20)21)1-3-12(11)22-10-2-4-13-8(5-10)7-18-23-13/h1-7H.
What are the key properties of 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole has a molecular weight of 340.28 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-nitro-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole is sourced from PubChem (CID 13269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).