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

C25H20ClN5O3S — CID 86580095

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
SMILESCN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20ClN5O3S/c1-30-25-23(18-7-3-2-4-8-18)29-31(24(25)20-9-5-6-10-21(20)35(30,33)34)16-22(32)28-27-15-17-11-13-19(26)14-12-17/h2-15H,16H2,1H3,(H,28,32)/b27-15+
InChIKeyNLRKXKGAHLRYGT-JFLMPSFJSA-N
MW505.99 g/mol
LogP4.16
Rot. Bonds5

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

N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide (PubChem CID 86580095) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
PubChem CID86580095
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
SMILESCN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20ClN5O3S/c1-30-25-23(18-7-3-2-4-8-18)29-31(24(25)20-9-5-6-10-21(20)35(30,33)34)16-22(32)28-27-15-17-11-13-19(26)14-12-17/h2-15H,16H2,1H3,(H,28,32)/b27-15+
InChIKeyNLRKXKGAHLRYGT-JFLMPSFJSA-N
XLogP4.16
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 86580117
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
CID 86577762
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetamide
CID 45112802
2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 45112680
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5430332
N-[(Z)-benzylideneamino]-2-(6-chloro-3-methylindazol-1-yl)acetamide
CID 11631246
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
CID 86577763
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 57333394
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864192
2-(benzimidazol-1-yl)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 9121187
N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
CID 86577727

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide (CID 86580095) is N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide is CN1c2c(-c3ccccc3)nn(CC(=O)N/N=C/c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide?
The InChIKey is NLRKXKGAHLRYGT-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-30-25-23(18-7-3-2-4-8-18)29-31(24(25)20-9-5-6-10-21(20)35(30,33)34)16-22(32)28-27-15-17-11-13-19(26)14-12-17/h2-15H,16H2,1H3,(H,28,32)/b27-15+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide has a molecular weight of 505.99 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide is sourced from PubChem (CID 86580095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).