1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide

C20H19N2OS+ — CID 170420107

IUPAC1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide
SMILESCC(C)N1c2ccccc2S(=O)c2ccc[n+](-c3ccccc3)c21
InChIInChI=1S/C20H19N2OS/c1-15(2)22-17-11-6-7-12-18(17)24(23)19-13-8-14-21(20(19)22)16-9-4-3-5-10-16/h3-15H,1-2H3/q+1
InChIKeyTXURFAHNVZFBPA-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.99
Rot. Bonds2

About 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide

1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide (PubChem CID 170420107) has the molecular formula C20H19N2OS+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide.

Molecular Properties

Compound Name1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide
PubChem CID170420107
Molecular FormulaC20H19N2OS+
Molecular Weight335.45 g/mol
Exact Mass335.12
IUPAC Name1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide
SMILESCC(C)N1c2ccccc2S(=O)c2ccc[n+](-c3ccccc3)c21
InChIInChI=1S/C20H19N2OS/c1-15(2)22-17-11-6-7-12-18(17)24(23)19-13-8-14-21(20(19)22)16-9-4-3-5-10-16/h3-15H,1-2H3/q+1
InChIKeyTXURFAHNVZFBPA-UHFFFAOYSA-N
XLogP3.99
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.99
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 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide?
The IUPAC name of 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide (CID 170420107) is 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide.
What is the SMILES notation for 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide?
The canonical SMILES for 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide is CC(C)N1c2ccccc2S(=O)c2ccc[n+](-c3ccccc3)c21.
What is the InChIKey of 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide?
The InChIKey is TXURFAHNVZFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2OS/c1-15(2)22-17-11-6-7-12-18(17)24(23)19-13-8-14-21(20(19)22)16-9-4-3-5-10-16/h3-15H,1-2H3/q+1.
What are the key properties of 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide?
1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide has a molecular weight of 335.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-10-propan-2-ylpyrido[3,2-b][1,4]benzothiazin-1-ium 5-oxide is sourced from PubChem (CID 170420107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).