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

C17H11F3N2S — CID 13051468

IUPAC(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#C/C(=C1\CSc2ccccc2N1)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/b15-13-
InChIKeyKXCACFVGDJUNTK-SQFISAMPSA-N
MW332.35 g/mol
LogP5.16
Rot. Bonds1

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

(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 13051468) has the molecular formula C17H11F3N2S and a molecular weight of 332.35 g/mol. Its IUPAC name is (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID13051468
Molecular FormulaC17H11F3N2S
Molecular Weight332.35 g/mol
Exact Mass332.06
IUPAC Name(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#C/C(=C1\CSc2ccccc2N1)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/b15-13-
InChIKeyKXCACFVGDJUNTK-SQFISAMPSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 13051468) is (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#C/C(=C1\CSc2ccccc2N1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is KXCACFVGDJUNTK-SQFISAMPSA-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/b15-13-.
What are the key properties of (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
(2E)-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 (2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 13051468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).