4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C15H8ClFN2O2S — CID 53125305

IUPAC4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2ccc(Cl)cc2F)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H8ClFN2O2S/c16-10-5-6-13(12(17)7-10)19-9-11(8-18)22(20,21)15-4-2-1-3-14(15)19/h1-7,9H
InChIKeyVGRWPDVGCXOBGN-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.77
Rot. Bonds1

About 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125305) has the molecular formula C15H8ClFN2O2S and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125305
Molecular FormulaC15H8ClFN2O2S
Molecular Weight334.76 g/mol
Exact Mass334.00
IUPAC Name4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2ccc(Cl)cc2F)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H8ClFN2O2S/c16-10-5-6-13(12(17)7-10)19-9-11(8-18)22(20,21)15-4-2-1-3-14(15)19/h1-7,9H
InChIKeyVGRWPDVGCXOBGN-UHFFFAOYSA-N
XLogP3.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125305) is 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is N#CC1=CN(c2ccc(Cl)cc2F)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is VGRWPDVGCXOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O2S/c16-10-5-6-13(12(17)7-10)19-9-11(8-18)22(20,21)15-4-2-1-3-14(15)19/h1-7,9H.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 334.76 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).