2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C17H15N3O4S — CID 51161638

IUPAC2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C17H15N3O4S/c1-9-3-5-12(20(23)24)8-13(9)18-17(22)11-4-6-15-14(7-11)19-16(21)10(2)25-15/h3-8,10H,1-2H3,(H,18,22)(H,19,21)
InChIKeyGWAGREVXAMXULC-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.59
Rot. Bonds3

About 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 51161638) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID51161638
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C17H15N3O4S/c1-9-3-5-12(20(23)24)8-13(9)18-17(22)11-4-6-15-14(7-11)19-16(21)10(2)25-15/h3-8,10H,1-2H3,(H,18,22)(H,19,21)
InChIKeyGWAGREVXAMXULC-UHFFFAOYSA-N
XLogP3.59
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.59
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

(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
(2R)-N-(4-bromo-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51545700
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51159289
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51153697
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 51161638) is 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is GWAGREVXAMXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-9-3-5-12(20(23)24)8-13(9)18-17(22)11-4-6-15-14(7-11)19-16(21)10(2)25-15/h3-8,10H,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-5-nitrophenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 51161638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).