2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone

C25H24N4O8S — CID 178078545

IUPAC2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone
SMILESCCOC1=CS(=O)(=O)N(C)c2cc(C(=O)c3c(C)nn(C)c3OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H24N4O8S/c1-5-36-22-14-38(34,35)28(4)20-12-17(8-11-19(20)22)24(31)23-15(2)26-27(3)25(23)37-13-21(30)16-6-9-18(10-7-16)29(32)33/h6-12,14H,5,13H2,1-4H3
InChIKeyCVOMLEBYHWAPJU-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.24
Rot. Bonds9

About 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone

2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone (PubChem CID 178078545) has the molecular formula C25H24N4O8S and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone
PubChem CID178078545
Molecular FormulaC25H24N4O8S
Molecular Weight540.55 g/mol
Exact Mass540.13
IUPAC Name2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone
SMILESCCOC1=CS(=O)(=O)N(C)c2cc(C(=O)c3c(C)nn(C)c3OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H24N4O8S/c1-5-36-22-14-38(34,35)28(4)20-12-17(8-11-19(20)22)24(31)23-15(2)26-27(3)25(23)37-13-21(30)16-6-9-18(10-7-16)29(32)33/h6-12,14H,5,13H2,1-4H3
InChIKeyCVOMLEBYHWAPJU-UHFFFAOYSA-N
XLogP3.24
TPSA150.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54056645
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
CID 60623975
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
CID 46894751
1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
CID 60778673
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057
ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
CID 66552353
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone (CID 178078545) is 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone is CCOC1=CS(=O)(=O)N(C)c2cc(C(=O)c3c(C)nn(C)c3OCC(=O)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone?
The InChIKey is CVOMLEBYHWAPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O8S/c1-5-36-22-14-38(34,35)28(4)20-12-17(8-11-19(20)22)24(31)23-15(2)26-27(3)25(23)37-13-21(30)16-6-9-18(10-7-16)29(32)33/h6-12,14H,5,13H2,1-4H3.
What are the key properties of 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone?
2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone has a molecular weight of 540.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-1-methyl-2,2-dioxo-2λ6,1-benzothiazine-7-carbonyl)-1,3-dimethylpyrazol-5-yl]oxy-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 178078545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).