2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide

C17H14ClN3O4S — CID 87019940

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O4S/c18-11-5-6-14-12(7-11)20-17(23)15(26-14)8-16(22)19-9-10-3-1-2-4-13(10)21(24)25/h1-7,15H,8-9H2,(H,19,22)(H,20,23)
InChIKeyXEWULSALQWFDEG-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.37
Rot. Bonds5

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide (PubChem CID 87019940) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
PubChem CID87019940
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O4S/c18-11-5-6-14-12(7-11)20-17(23)15(26-14)8-16(22)19-9-10-3-1-2-4-13(10)21(24)25/h1-7,15H,8-9H2,(H,19,22)(H,20,23)
InChIKeyXEWULSALQWFDEG-UHFFFAOYSA-N
XLogP3.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56523313
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51332737
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 17493187
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 55641555

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide (CID 87019940) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide?
The InChIKey is XEWULSALQWFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c18-11-5-6-14-12(7-11)20-17(23)15(26-14)8-16(22)19-9-10-3-1-2-4-13(10)21(24)25/h1-7,15H,8-9H2,(H,19,22)(H,20,23).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide has a molecular weight of 391.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 87019940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).