6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one

C9H7N5OS — CID 16763010

IUPAC6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-n3cnnn3)cc2N1
InChIInChI=1S/C9H7N5OS/c15-9-4-16-8-2-1-6(3-7(8)11-9)14-5-10-12-13-14/h1-3,5H,4H2,(H,11,15)
InChIKeyLNNFWMFFVIPPQK-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.71
Rot. Bonds1

About 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one

6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 16763010) has the molecular formula C9H7N5OS and a molecular weight of 233.26 g/mol. Its IUPAC name is 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one
PubChem CID16763010
Molecular FormulaC9H7N5OS
Molecular Weight233.26 g/mol
Exact Mass233.04
IUPAC Name6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(-n3cnnn3)cc2N1
InChIInChI=1S/C9H7N5OS/c15-9-4-16-8-2-1-6(3-7(8)11-9)14-5-10-12-13-14/h1-3,5H,4H2,(H,11,15)
InChIKeyLNNFWMFFVIPPQK-UHFFFAOYSA-N
XLogP0.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one (CID 16763010) is 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(-n3cnnn3)cc2N1.
What is the InChIKey of 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is LNNFWMFFVIPPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5OS/c15-9-4-16-8-2-1-6(3-7(8)11-9)14-5-10-12-13-14/h1-3,5H,4H2,(H,11,15).
What are the key properties of 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one?
6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 233.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tetrazol-1-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 16763010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).