8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium

C20H16NOS+ — CID 21342650

IUPAC8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](c2ccccc2)CSc2c1cccc2Oc1ccccc1
InChIInChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)23-15-21)22-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyGXZXYSXFLLEHDT-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.31
Rot. Bonds3

About 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium

8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342650) has the molecular formula C20H16NOS+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342650
Molecular FormulaC20H16NOS+
Molecular Weight318.42 g/mol
Exact Mass318.09
IUPAC Name8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](c2ccccc2)CSc2c1cccc2Oc1ccccc1
InChIInChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)23-15-21)22-18-11-5-2-6-12-18/h1-14H,15H2/q+1
InChIKeyGXZXYSXFLLEHDT-UHFFFAOYSA-N
XLogP5.31
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium (CID 21342650) is 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium is C1=[N+](c2ccccc2)CSc2c1cccc2Oc1ccccc1.
What is the InChIKey of 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is GXZXYSXFLLEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NOS/c1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)23-15-21)22-18-11-5-2-6-12-18/h1-14H,15H2/q+1.
What are the key properties of 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium?
8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 318.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenoxy-3-phenyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).