2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile

C17H11F3N2S — CID 70532833

IUPAC2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1CSc2ccccc2N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2S/c18-17(19,20)12-5-3-4-11(8-12)13(9-21)15-10-23-16-7-2-1-6-14(16)22-15/h1-8,22H,10H2
InChIKeyKXCACFVGDJUNTK-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.16
Rot. Bonds1

About 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 70532833) has the molecular formula C17H11F3N2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID70532833
Molecular FormulaC17H11F3N2S
Molecular Weight332.35 g/mol
Exact Mass332.06
IUPAC Name2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1CSc2ccccc2N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2S/c18-17(19,20)12-5-3-4-11(8-12)13(9-21)15-10-23-16-7-2-1-6-14(16)22-15/h1-8,22H,10H2
InChIKeyKXCACFVGDJUNTK-UHFFFAOYSA-N
XLogP5.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.16
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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Related Compounds

(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 5476828
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26289464
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 80525441
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
2-[3-(trifluoromethyl)phenyl]-4H-1,4-benzothiazin-3-one
CID 14715205
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-(1-cyanocyclohexyl)-3-(trifluoromethyl)benzamide
CID 60592180
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749

Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 70532833) is 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#CC(=C1CSc2ccccc2N1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is KXCACFVGDJUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2S/c18-17(19,20)12-5-3-4-11(8-12)13(9-21)15-10-23-16-7-2-1-6-14(16)22-15/h1-8,22H,10H2.
What are the key properties of 2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 332.35 g/mol, XLogP of 5.16, 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-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 70532833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).