N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide

C24H17Cl2N5O3S — CID 86577763

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
SMILESO=C(CN1c2c(-c3ccccc3)n[nH]c2-c2ccccc2S1(=O)=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H17Cl2N5O3S/c25-17-11-10-16(19(26)12-17)13-27-28-21(32)14-31-24-22(15-6-2-1-3-7-15)29-30-23(24)18-8-4-5-9-20(18)35(31,33)34/h1-13H,14H2,(H,28,32)(H,29,30)/b27-13+
InChIKeyBTUHKGSPGSSSCB-UVHMKAGCSA-N
MW526.41 g/mol
LogP4.71
Rot. Bonds5

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide (PubChem CID 86577763) has the molecular formula C24H17Cl2N5O3S and a molecular weight of 526.41 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
PubChem CID86577763
Molecular FormulaC24H17Cl2N5O3S
Molecular Weight526.41 g/mol
Exact Mass525.04
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
SMILESO=C(CN1c2c(-c3ccccc3)n[nH]c2-c2ccccc2S1(=O)=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H17Cl2N5O3S/c25-17-11-10-16(19(26)12-17)13-27-28-21(32)14-31-24-22(15-6-2-1-3-7-15)29-30-23(24)18-8-4-5-9-20(18)35(31,33)34/h1-13H,14H2,(H,28,32)(H,29,30)/b27-13+
InChIKeyBTUHKGSPGSSSCB-UVHMKAGCSA-N
XLogP4.71
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
CID 86577727
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-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 6871078
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
CID 86580095
N,N'-bis[(2,4-dichlorophenyl)methylideneamino]octanediamide
CID 4154213
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
2-(5-aminotetrazol-2-yl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 948248
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3546155
N-[(2,4-dichlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 937151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The IUPAC name of 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) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide is O=C(CN1c2c(-c3ccccc3)n[nH]c2-c2ccccc2S1(=O)=O)N/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The InChIKey is BTUHKGSPGSSSCB-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H17Cl2N5O3S/c25-17-11-10-16(19(26)12-17)13-27-28-21(32)14-31-24-22(15-6-2-1-3-7-15)29-30-23(24)18-8-4-5-9-20(18)35(31,33)34/h1-13H,14H2,(H,28,32)(H,29,30)/b27-13+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide has a molecular weight of 526.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide is sourced from PubChem (CID 86577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).