4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C17H13FN2O2S — CID 53125368

IUPAC4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc(N2C=C(C#N)S(=O)(=O)c3cc(F)ccc32)cc1C
InChIInChI=1S/C17H13FN2O2S/c1-11-3-5-14(7-12(11)2)20-10-15(9-19)23(21,22)17-8-13(18)4-6-16(17)20/h3-8,10H,1-2H3
InChIKeyYSUJCFFCGGUWBP-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.73
Rot. Bonds1

About 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125368) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125368
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc(N2C=C(C#N)S(=O)(=O)c3cc(F)ccc32)cc1C
InChIInChI=1S/C17H13FN2O2S/c1-11-3-5-14(7-12(11)2)20-10-15(9-19)23(21,22)17-8-13(18)4-6-16(17)20/h3-8,10H,1-2H3
InChIKeyYSUJCFFCGGUWBP-UHFFFAOYSA-N
XLogP3.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125368) is 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is Cc1ccc(N2C=C(C#N)S(=O)(=O)c3cc(F)ccc32)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is YSUJCFFCGGUWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c1-11-3-5-14(7-12(11)2)20-10-15(9-19)23(21,22)17-8-13(18)4-6-16(17)20/h3-8,10H,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).