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

C17H14N2S — CID 70532653

IUPAC2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2CSc3ccccc3N2)cc1
InChIInChI=1S/C17H14N2S/c1-12-6-8-13(9-7-12)14(10-18)16-11-20-17-5-3-2-4-15(17)19-16/h2-9,19H,11H2,1H3
InChIKeyNDYGGAGIKFRCIC-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.45
Rot. Bonds1

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

2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile (PubChem CID 70532653) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile
PubChem CID70532653
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2CSc3ccccc3N2)cc1
InChIInChI=1S/C17H14N2S/c1-12-6-8-13(9-7-12)14(10-18)16-11-20-17-5-3-2-4-15(17)19-16/h2-9,19H,11H2,1H3
InChIKeyNDYGGAGIKFRCIC-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.45
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-methylphenyl)acetonitrile?
The IUPAC name of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile (CID 70532653) is 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)=C2CSc3ccccc3N2)cc1.
What is the InChIKey of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile?
The InChIKey is NDYGGAGIKFRCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-12-6-8-13(9-7-12)14(10-18)16-11-20-17-5-3-2-4-15(17)19-16/h2-9,19H,11H2,1H3.
What are the key properties of 2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile?
2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile has a molecular weight of 278.38 g/mol, XLogP of 4.45, 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-methylphenyl)acetonitrile is sourced from PubChem (CID 70532653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).