3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium

C21H18NOS+ — CID 21342765

IUPAC3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(-c4ccccc4)c3SC2)cc1
InChIInChI=1S/C21H18NOS/c1-23-19-12-10-18(11-13-19)22-14-17-8-5-9-20(21(17)24-15-22)16-6-3-2-4-7-16/h2-14H,15H2,1H3/q+1
InChIKeyFEZWJJJHHQDCKL-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.19
Rot. Bonds3

About 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium

3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342765) has the molecular formula C21H18NOS+ and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342765
Molecular FormulaC21H18NOS+
Molecular Weight332.45 g/mol
Exact Mass332.11
IUPAC Name3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(-c4ccccc4)c3SC2)cc1
InChIInChI=1S/C21H18NOS/c1-23-19-12-10-18(11-13-19)22-14-17-8-5-9-20(21(17)24-15-22)16-6-3-2-4-7-16/h2-14H,15H2,1H3/q+1
InChIKeyFEZWJJJHHQDCKL-UHFFFAOYSA-N
XLogP5.19
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.19
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 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium (CID 21342765) is 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium is COc1ccc([N+]2=Cc3cccc(-c4ccccc4)c3SC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is FEZWJJJHHQDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NOS/c1-23-19-12-10-18(11-13-19)22-14-17-8-5-9-20(21(17)24-15-22)16-6-3-2-4-7-16/h2-14H,15H2,1H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium?
3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 332.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-phenyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).