2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide

C12H11N3O3S — CID 11242878

IUPAC2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide
SMILESN#CCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIInChI=1S/C12H11N3O3S/c13-5-6-15-8-3-1-2-4-9(8)19-10(12(15)17)7-11(16)14-18/h1-4,10,18H,6-7H2,(H,14,16)
InChIKeyDUGUZRBITYVBPY-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.91
Rot. Bonds3

About 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide

2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide (PubChem CID 11242878) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide
PubChem CID11242878
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide
SMILESN#CCN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIInChI=1S/C12H11N3O3S/c13-5-6-15-8-3-1-2-4-9(8)19-10(12(15)17)7-11(16)14-18/h1-4,10,18H,6-7H2,(H,14,16)
InChIKeyDUGUZRBITYVBPY-UHFFFAOYSA-N
XLogP0.91
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide (CID 11242878) is 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide is N#CCN1C(=O)C(CC(=O)NO)Sc2ccccc21.
What is the InChIKey of 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide?
The InChIKey is DUGUZRBITYVBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-5-6-15-8-3-1-2-4-9(8)19-10(12(15)17)7-11(16)14-18/h1-4,10,18H,6-7H2,(H,14,16).
What are the key properties of 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide?
2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide has a molecular weight of 277.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)-3-oxo-1,4-benzothiazin-2-yl]-N-hydroxyacetamide is sourced from PubChem (CID 11242878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).