N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C16H12FN3O4S — CID 9212667

IUPACN-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN3O4S/c17-10-6-5-9(7-12(10)20(23)24)18-15(21)8-14-16(22)19-11-3-1-2-4-13(11)25-14/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyLMBMZCKCAHDPCW-CQSZACIVSA-N
MW361.35 g/mol
LogP3.18
Rot. Bonds4

About N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9212667) has the molecular formula C16H12FN3O4S and a molecular weight of 361.35 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9212667
Molecular FormulaC16H12FN3O4S
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12FN3O4S/c17-10-6-5-9(7-12(10)20(23)24)18-15(21)8-14-16(22)19-11-3-1-2-4-13(11)25-14/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyLMBMZCKCAHDPCW-CQSZACIVSA-N
XLogP3.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.18
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

N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-(4-chloro-2-fluorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211540
N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 27404503
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7455818

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9212667) is N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is LMBMZCKCAHDPCW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12FN3O4S/c17-10-6-5-9(7-12(10)20(23)24)18-15(21)8-14-16(22)19-11-3-1-2-4-13(11)25-14/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 361.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9212667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).