7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile

C16H12N2OS — CID 102503274

IUPAC7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile
SMILESCOc1ccc2c(c1)SC=C(c1ccccc1)N2C#N
InChIInChI=1S/C16H12N2OS/c1-19-13-7-8-14-16(9-13)20-10-15(18(14)11-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKMPSRRUJMOHYJD-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.09
Rot. Bonds2

About 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile

7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile (PubChem CID 102503274) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile
PubChem CID102503274
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile
SMILESCOc1ccc2c(c1)SC=C(c1ccccc1)N2C#N
InChIInChI=1S/C16H12N2OS/c1-19-13-7-8-14-16(9-13)20-10-15(18(14)11-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyKMPSRRUJMOHYJD-UHFFFAOYSA-N
XLogP4.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile?
The IUPAC name of 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile (CID 102503274) is 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile.
What is the SMILES notation for 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile?
The canonical SMILES for 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile is COc1ccc2c(c1)SC=C(c1ccccc1)N2C#N.
What is the InChIKey of 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile?
The InChIKey is KMPSRRUJMOHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-19-13-7-8-14-16(9-13)20-10-15(18(14)11-17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile?
7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-1,4-benzothiazine-4-carbonitrile is sourced from PubChem (CID 102503274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).