2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide

C18H17N3O5S — CID 7454627

IUPAC2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide
SMILESCCOc1ccc2c(c1)S[C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N2
InChIInChI=1S/C18H17N3O5S/c1-2-26-11-7-8-13-15(9-11)27-16(18(23)20-13)10-17(22)19-12-5-3-4-6-14(12)21(24)25/h3-9,16H,2,10H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyXFFAQIDOTSXFIM-MRXNPFEDSA-N
MW387.42 g/mol
LogP3.44
Rot. Bonds6

About 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide

2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 7454627) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide
PubChem CID7454627
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide
SMILESCCOc1ccc2c(c1)S[C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N2
InChIInChI=1S/C18H17N3O5S/c1-2-26-11-7-8-13-15(9-11)27-16(18(23)20-13)10-17(22)19-12-5-3-4-6-14(12)21(24)25/h3-9,16H,2,10H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1
InChIKeyXFFAQIDOTSXFIM-MRXNPFEDSA-N
XLogP3.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 23994290
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276552
2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7456367
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 7157816
N-(2-nitrophenyl)-2-[(5R)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 135816473
2-[(2Z,5R)-2-(1,3-dioxoisoindol-2-yl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 136905035
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9212667
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 7112179
N-(2-nitrophenyl)-2-(4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl)acetamide
CID 135449402
N-(2-ethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 701747
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 52510370
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide (CID 7454627) is 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide is CCOc1ccc2c(c1)S[C@H](CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N2.
What is the InChIKey of 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is XFFAQIDOTSXFIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-26-11-7-8-13-15(9-11)27-16(18(23)20-13)10-17(22)19-12-5-3-4-6-14(12)21(24)25/h3-9,16H,2,10H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1.
What are the key properties of 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide?
2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 387.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-7-ethoxy-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 7454627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).