6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile

C17H11F3N2O2S — CID 53125515

IUPAC6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)C=C(C#N)S2(=O)=O
InChIInChI=1S/C17H11F3N2O2S/c1-11-2-7-16-15(8-11)22(10-14(9-21)25(16,23)24)13-5-3-12(4-6-13)17(18,19)20/h2-8,10H,1H3
InChIKeyXWUYNTABHKWYEP-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.30
Rot. Bonds1

About 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile

6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125515) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125515
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)C=C(C#N)S2(=O)=O
InChIInChI=1S/C17H11F3N2O2S/c1-11-2-7-16-15(8-11)22(10-14(9-21)25(16,23)24)13-5-3-12(4-6-13)17(18,19)20/h2-8,10H,1H3
InChIKeyXWUYNTABHKWYEP-UHFFFAOYSA-N
XLogP4.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125468
4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125467
4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125368
ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
CID 53125295
6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125419
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
2-methyl-5,5-dioxo-7,8,9,10-tetrahydropyrido[2,1-c][1,4]benzothiazine-6-carbonitrile
CID 53337259
6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 144586770
(2-fluoro-4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970701
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
CID 139529071
3-hydroxy-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 19425851

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile (CID 53125515) is 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)C=C(C#N)S2(=O)=O.
What is the InChIKey of 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is XWUYNTABHKWYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c1-11-2-7-16-15(8-11)22(10-14(9-21)25(16,23)24)13-5-3-12(4-6-13)17(18,19)20/h2-8,10H,1H3.
What are the key properties of 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile?
6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 364.35 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioxo-4-[4-(trifluoromethyl)phenyl]-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).