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

C16H16NOS+ — CID 21342456

IUPAC3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(C)c3SC2)cc1
InChIInChI=1S/C16H16NOS/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyAVWBCQGPGRFYNO-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.83
Rot. Bonds2

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

3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342456) has the molecular formula C16H16NOS+ and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342456
Molecular FormulaC16H16NOS+
Molecular Weight270.38 g/mol
Exact Mass270.09
IUPAC Name3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cccc(C)c3SC2)cc1
InChIInChI=1S/C16H16NOS/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1
InChIKeyAVWBCQGPGRFYNO-UHFFFAOYSA-N
XLogP3.83
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.83
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-methyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium (CID 21342456) is 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium is COc1ccc([N+]2=Cc3cccc(C)c3SC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is AVWBCQGPGRFYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NOS/c1-12-4-3-5-13-10-17(11-19-16(12)13)14-6-8-15(18-2)9-7-14/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium?
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 270.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).