3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

C15H11FN2S — CID 123842421

IUPAC3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESN#CC1Sc2ccccc2NC1c1ccc(F)cc1
InChIInChI=1S/C15H11FN2S/c16-11-7-5-10(6-8-11)15-14(9-17)19-13-4-2-1-3-12(13)18-15/h1-8,14-15,18H
InChIKeyWNSWHQVQJPGAJT-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.98
Rot. Bonds1

About 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile

3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (PubChem CID 123842421) has the molecular formula C15H11FN2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
PubChem CID123842421
Molecular FormulaC15H11FN2S
Molecular Weight270.33 g/mol
Exact Mass270.06
IUPAC Name3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
SMILESN#CC1Sc2ccccc2NC1c1ccc(F)cc1
InChIInChI=1S/C15H11FN2S/c16-11-7-5-10(6-8-11)15-14(9-17)19-13-4-2-1-3-12(13)18-15/h1-8,14-15,18H
InChIKeyWNSWHQVQJPGAJT-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile (CID 123842421) is 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is N#CC1Sc2ccccc2NC1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
The InChIKey is WNSWHQVQJPGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S/c16-11-7-5-10(6-8-11)15-14(9-17)19-13-4-2-1-3-12(13)18-15/h1-8,14-15,18H.
What are the key properties of 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile?
3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 123842421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).