2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide

C13H12N2O2S — CID 18110081

IUPAC2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C13H12N2O2S/c1-2-7-14-12(16)8-15-10-5-3-4-6-11(10)18-9-13(15)17/h1,3-6H,7-9H2,(H,14,16)
InChIKeyWPKNDOHNWCLRAZ-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.87
Rot. Bonds3

About 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide

2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide (PubChem CID 18110081) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
PubChem CID18110081
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C13H12N2O2S/c1-2-7-14-12(16)8-15-10-5-3-4-6-11(10)18-9-13(15)17/h1,3-6H,7-9H2,(H,14,16)
InChIKeyWPKNDOHNWCLRAZ-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylpent-1-yn-3-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18165935
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
N-[(2-fluorophenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51195485
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 32776574

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide (CID 18110081) is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide?
The InChIKey is WPKNDOHNWCLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-7-14-12(16)8-15-10-5-3-4-6-11(10)18-9-13(15)17/h1,3-6H,7-9H2,(H,14,16).
What are the key properties of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide?
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide has a molecular weight of 260.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 18110081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).