1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine

C14H9F3N2O2S — CID 716643

IUPAC1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)22(20,21)19-13/h1-8H,(H,18,19)
InChIKeyOGHAQXJGIOLYBG-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.27
Rot. Bonds1

About 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine

1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine (PubChem CID 716643) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine
PubChem CID716643
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)22(20,21)19-13/h1-8H,(H,18,19)
InChIKeyOGHAQXJGIOLYBG-UHFFFAOYSA-N
XLogP3.27
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 847805
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 733227
N-(2,5-difluorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 171344810
1,1-dioxo-N-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine
CID 4905675
N-(2,5-dichlorophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 691376
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 2290434
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31709657
N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 79107428
3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
CID 56946145
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
CID 1194613
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
CID 11192387
2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide
CID 71607189

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine (CID 716643) is 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine?
The InChIKey is OGHAQXJGIOLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c15-14(16,17)10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)22(20,21)19-13/h1-8H,(H,18,19).
What are the key properties of 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine?
1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine has a molecular weight of 326.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 716643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).