2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

C25H20N6O5S — CID 86580117

IUPAC2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccccc3[N+](=O)[O-])c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20N6O5S/c1-29-25-23(17-9-3-2-4-10-17)28-30(24(25)19-12-6-8-14-21(19)37(29,35)36)16-22(32)27-26-15-18-11-5-7-13-20(18)31(33)34/h2-15H,16H2,1H3,(H,27,32)/b26-15+
InChIKeyCJMFLLWZANSOLF-CVKSISIWSA-N
MW516.54 g/mol
LogP3.41
Rot. Bonds6

About 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 86580117) has the molecular formula C25H20N6O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID86580117
Molecular FormulaC25H20N6O5S
Molecular Weight516.54 g/mol
Exact Mass516.12
IUPAC Name2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccccc3[N+](=O)[O-])c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20N6O5S/c1-29-25-23(17-9-3-2-4-10-17)28-30(24(25)19-12-6-8-14-21(19)37(29,35)36)16-22(32)27-26-15-18-11-5-7-13-20(18)31(33)34/h2-15H,16H2,1H3,(H,27,32)/b26-15+
InChIKeyCJMFLLWZANSOLF-CVKSISIWSA-N
XLogP3.41
TPSA139.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
CID 86580095
2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 45112680
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetamide
CID 45112802
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
2-(1-methylbenzimidazol-2-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 42992725
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
2-(7-benzyl-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-5-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 46907378

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (CID 86580117) is 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is CN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccccc3[N+](=O)[O-])c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is CJMFLLWZANSOLF-CVKSISIWSA-N. The full InChI is InChI=1S/C25H20N6O5S/c1-29-25-23(17-9-3-2-4-10-17)28-30(24(25)19-12-6-8-14-21(19)37(29,35)36)16-22(32)27-26-15-18-11-5-7-13-20(18)31(33)34/h2-15H,16H2,1H3,(H,27,32)/b26-15+.
What are the key properties of 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 516.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 86580117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).