6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide

C12H11N3O2S — CID 115172217

IUPAC6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide
SMILESCC1Sc2ccc(CN)cc2N(C(=O)C#N)C1=O
InChIInChI=1S/C12H11N3O2S/c1-7-12(17)15(11(16)6-14)9-4-8(5-13)2-3-10(9)18-7/h2-4,7H,5,13H2,1H3
InChIKeyHPVPOFLSTHSTFX-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.02
Rot. Bonds1

About 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide

6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide (PubChem CID 115172217) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide.

Molecular Properties

Compound Name6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide
PubChem CID115172217
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide
SMILESCC1Sc2ccc(CN)cc2N(C(=O)C#N)C1=O
InChIInChI=1S/C12H11N3O2S/c1-7-12(17)15(11(16)6-14)9-4-8(5-13)2-3-10(9)18-7/h2-4,7H,5,13H2,1H3
InChIKeyHPVPOFLSTHSTFX-UHFFFAOYSA-N
XLogP1.02
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide?
The IUPAC name of 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide (CID 115172217) is 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide.
What is the SMILES notation for 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide?
The canonical SMILES for 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide is CC1Sc2ccc(CN)cc2N(C(=O)C#N)C1=O.
What is the InChIKey of 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide?
The InChIKey is HPVPOFLSTHSTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7-12(17)15(11(16)6-14)9-4-8(5-13)2-3-10(9)18-7/h2-4,7H,5,13H2,1H3.
What are the key properties of 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide?
6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide has a molecular weight of 261.31 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-methyl-3-oxo-1,4-benzothiazine-4-carbonyl cyanide is sourced from PubChem (CID 115172217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).