[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate

C15H12N2O4S2 — CID 59750375

IUPAC[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2nc(=O)c3ccccc3s2)n1
InChIInChI=1S/C15H12N2O4S2/c1-23(19,20)21-9-10-5-4-7-12(16-10)15-17-14(18)11-6-2-3-8-13(11)22-15/h2-8H,9H2,1H3
InChIKeyHEZRQJJSCQKNMC-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.19
Rot. Bonds4

About [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate

[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate (PubChem CID 59750375) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate
PubChem CID59750375
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2nc(=O)c3ccccc3s2)n1
InChIInChI=1S/C15H12N2O4S2/c1-23(19,20)21-9-10-5-4-7-12(16-10)15-17-14(18)11-6-2-3-8-13(11)22-15/h2-8H,9H2,1H3
InChIKeyHEZRQJJSCQKNMC-UHFFFAOYSA-N
XLogP2.19
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate (CID 59750375) is [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(-c2nc(=O)c3ccccc3s2)n1.
What is the InChIKey of [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate?
The InChIKey is HEZRQJJSCQKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-23(19,20)21-9-10-5-4-7-12(16-10)15-17-14(18)11-6-2-3-8-13(11)22-15/h2-8H,9H2,1H3.
What are the key properties of [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate?
[6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate has a molecular weight of 348.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-oxo-1,3-benzothiazin-2-yl)-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 59750375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).