6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile

C9H7N3OS — CID 117043158

IUPAC6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
SMILESN#CN1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C9H7N3OS/c10-5-12-7-3-6(11)1-2-8(7)14-4-9(12)13/h1-3H,4,11H2
InChIKeySPLQESUYOYZTSL-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.19
Rot. Bonds

About 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile

6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile (PubChem CID 117043158) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
PubChem CID117043158
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile
SMILESN#CN1C(=O)CSc2ccc(N)cc21
InChIInChI=1S/C9H7N3OS/c10-5-12-7-3-6(11)1-2-8(7)14-4-9(12)13/h1-3H,4,11H2
InChIKeySPLQESUYOYZTSL-UHFFFAOYSA-N
XLogP1.19
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile?
The IUPAC name of 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile (CID 117043158) is 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile.
What is the SMILES notation for 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile?
The canonical SMILES for 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile is N#CN1C(=O)CSc2ccc(N)cc21.
What is the InChIKey of 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile?
The InChIKey is SPLQESUYOYZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c10-5-12-7-3-6(11)1-2-8(7)14-4-9(12)13/h1-3H,4,11H2.
What are the key properties of 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile?
6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-oxo-1,4-benzothiazine-4-carbonitrile is sourced from PubChem (CID 117043158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).