5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride

C16H13ClN2S — CID 10828113

IUPAC5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
SMILESC[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Cl-]
InChIInChI=1S/C16H12N2S.ClH/c1-18-10-15-16(11-6-2-4-8-13(11)18)17-12-7-3-5-9-14(12)19-15;/h2-10H,1H3;1H
InChIKeyUSTDSOOCFLRUEX-UHFFFAOYSA-N
MW300.81 g/mol
LogP0.88
Rot. Bonds

About 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride

5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride (PubChem CID 10828113) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride.

Molecular Properties

Compound Name5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
PubChem CID10828113
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
SMILESC[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Cl-]
InChIInChI=1S/C16H12N2S.ClH/c1-18-10-15-16(11-6-2-4-8-13(11)18)17-12-7-3-5-9-14(12)19-15;/h2-10H,1H3;1H
InChIKeyUSTDSOOCFLRUEX-UHFFFAOYSA-N
XLogP0.88
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The IUPAC name of 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride (CID 10828113) is 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride.
What is the SMILES notation for 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The canonical SMILES for 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride is C[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Cl-].
What is the InChIKey of 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The InChIKey is USTDSOOCFLRUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S.ClH/c1-18-10-15-16(11-6-2-4-8-13(11)18)17-12-7-3-5-9-14(12)19-15;/h2-10H,1H3;1H.
What are the key properties of 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride has a molecular weight of 300.81 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride is sourced from PubChem (CID 10828113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).