6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C15H7ClF2N2O2S — CID 53125442

IUPAC6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2cc(F)cc(F)c2)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H7ClF2N2O2S/c16-9-1-2-15-14(3-9)20(8-13(7-19)23(15,21)22)12-5-10(17)4-11(18)6-12/h1-6,8H
InChIKeyDOYBAQHLDMSRRO-UHFFFAOYSA-N
MW352.75 g/mol
LogP3.91
Rot. Bonds1

About 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125442) has the molecular formula C15H7ClF2N2O2S and a molecular weight of 352.75 g/mol. Its IUPAC name is 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125442
Molecular FormulaC15H7ClF2N2O2S
Molecular Weight352.75 g/mol
Exact Mass351.99
IUPAC Name6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2cc(F)cc(F)c2)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C15H7ClF2N2O2S/c16-9-1-2-15-14(3-9)20(8-13(7-19)23(15,21)22)12-5-10(17)4-11(18)6-12/h1-6,8H
InChIKeyDOYBAQHLDMSRRO-UHFFFAOYSA-N
XLogP3.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125341
6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125423
6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125419
4-(3,4-dimethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125323
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-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
ethyl 4-(2-cyano-1,1-dioxo-1λ6,4-benzothiazin-4-yl)benzoate
CID 53125295
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
[6-chloro-4-(3,4-dichlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 91887055
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125442) is 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is N#CC1=CN(c2cc(F)cc(F)c2)c2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is DOYBAQHLDMSRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF2N2O2S/c16-9-1-2-15-14(3-9)20(8-13(7-19)23(15,21)22)12-5-10(17)4-11(18)6-12/h1-6,8H.
What are the key properties of 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 352.75 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).