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

C16H12ClN3O4S — CID 7220977

IUPAC2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O4S/c17-9-1-6-13-12(7-9)19-16(22)14(25-13)8-15(21)18-10-2-4-11(5-3-10)20(23)24/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyFGLPQYHOPXXXFS-CQSZACIVSA-N
MW377.81 g/mol
LogP3.69
Rot. Bonds4

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

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 7220977) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
PubChem CID7220977
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN3O4S/c17-9-1-6-13-12(7-9)19-16(22)14(25-13)8-15(21)18-10-2-4-11(5-3-10)20(23)24/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyFGLPQYHOPXXXFS-CQSZACIVSA-N
XLogP3.69
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.69
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-(4-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 7116072
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55960303
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
N-(4-chloro-3-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 27404503
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9212667
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55961543
3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 32824641
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)acetamide
CID 55958118
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide (CID 7220977) is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide is O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is FGLPQYHOPXXXFS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c17-9-1-6-13-12(7-9)19-16(22)14(25-13)8-15(21)18-10-2-4-11(5-3-10)20(23)24/h1-7,14H,8H2,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide?
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 377.81 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 7220977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).