2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile

C16H11FN2S — CID 70533267

IUPAC2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CSc2ccccc2N1)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2S/c17-12-7-5-11(6-8-12)13(9-18)15-10-20-16-4-2-1-3-14(16)19-15/h1-8,19H,10H2
InChIKeyOEDMUVLRVILXST-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.28
Rot. Bonds1

About 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile

2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile (PubChem CID 70533267) has the molecular formula C16H11FN2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile
PubChem CID70533267
Molecular FormulaC16H11FN2S
Molecular Weight282.34 g/mol
Exact Mass282.06
IUPAC Name2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CSc2ccccc2N1)c1ccc(F)cc1
InChIInChI=1S/C16H11FN2S/c17-12-7-5-11(6-8-12)13(9-18)15-10-20-16-4-2-1-3-14(16)19-15/h1-8,19H,10H2
InChIKeyOEDMUVLRVILXST-UHFFFAOYSA-N
XLogP4.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile (CID 70533267) is 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile is N#CC(=C1CSc2ccccc2N1)c1ccc(F)cc1.
What is the InChIKey of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile?
The InChIKey is OEDMUVLRVILXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2S/c17-12-7-5-11(6-8-12)13(9-18)15-10-20-16-4-2-1-3-14(16)19-15/h1-8,19H,10H2.
What are the key properties of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile?
2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 70533267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).