2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

C17H17N3O4S — CID 8591987

IUPAC2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCSc2ccccc21
InChIInChI=1S/C17H17N3O4S/c1-24-15-10-12(20(22)23)6-7-13(15)18-17(21)11-19-8-9-25-16-5-3-2-4-14(16)19/h2-7,10H,8-9,11H2,1H3,(H,18,21)
InChIKeyZBYGAKOHHFCEQO-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.15
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 8591987) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID8591987
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCSc2ccccc21
InChIInChI=1S/C17H17N3O4S/c1-24-15-10-12(20(22)23)6-7-13(15)18-17(21)11-19-8-9-25-16-5-3-2-4-14(16)19/h2-7,10H,8-9,11H2,1H3,(H,18,21)
InChIKeyZBYGAKOHHFCEQO-UHFFFAOYSA-N
XLogP3.15
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

N-(4-chloro-2-nitrophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591983
methyl 2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetyl]amino]benzoate
CID 8591972
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8591921
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 8591952
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8900035
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 8591987) is 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is ZBYGAKOHHFCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-24-15-10-12(20(22)23)6-7-13(15)18-17(21)11-19-8-9-25-16-5-3-2-4-14(16)19/h2-7,10H,8-9,11H2,1H3,(H,18,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 359.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 8591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).