7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one

C16H12F3NO3S — CID 166370388

IUPAC7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)N(Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C16H12F3NO3S/c1-10-4-2-7-13-14(10)24(22,23)20(15(13)21)9-11-5-3-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyIWXLKXYPSJWYPJ-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.36
Rot. Bonds2

About 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one

7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (PubChem CID 166370388) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
PubChem CID166370388
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESCc1cccc2c1S(=O)(=O)N(Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C16H12F3NO3S/c1-10-4-2-7-13-14(10)24(22,23)20(15(13)21)9-11-5-3-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyIWXLKXYPSJWYPJ-UHFFFAOYSA-N
XLogP3.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 8699136
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
4-chloro-6-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 2781849
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
CID 34360087
4-chloro-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129453025
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
3-(3,4-dimethylanilino)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110593951
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (CID 166370388) is 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is Cc1cccc2c1S(=O)(=O)N(Cc1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is IWXLKXYPSJWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-10-4-2-7-13-14(10)24(22,23)20(15(13)21)9-11-5-3-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 355.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 166370388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).