2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

C23H17N3O2S — CID 134053094

IUPAC2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H17N3O2S/c27-22(15-26-20-9-1-2-10-21(20)29-16-23(26)28)25-19-8-5-6-17(14-19)11-12-18-7-3-4-13-24-18/h1-10,13-14H,15-16H2,(H,25,27)
InChIKeyLIWFSFFKPXNELG-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.56
Rot. Bonds3

About 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide

2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (PubChem CID 134053094) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
PubChem CID134053094
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C23H17N3O2S/c27-22(15-26-20-9-1-2-10-21(20)29-16-23(26)28)25-19-8-5-6-17(14-19)11-12-18-7-3-4-13-24-18/h1-10,13-14H,15-16H2,(H,25,27)
InChIKeyLIWFSFFKPXNELG-UHFFFAOYSA-N
XLogP3.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
N-(4-hydroxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51073879
N-(1H-indazol-6-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 36561663
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 134053060
N-(3-acetamido-4-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 35347666
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55480535
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 55473951
N-(5-methyl-2-pyridinyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18106820
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30865580

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide (CID 134053094) is 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is O=C(CN1C(=O)CSc2ccccc21)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
The InChIKey is LIWFSFFKPXNELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-22(15-26-20-9-1-2-10-21(20)29-16-23(26)28)25-19-8-5-6-17(14-19)11-12-18-7-3-4-13-24-18/h1-10,13-14H,15-16H2,(H,25,27).
What are the key properties of 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide?
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzothiazin-4-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide is sourced from PubChem (CID 134053094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).