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

C24H18BrN5O3S — CID 86577727

IUPACN-[(E)-(3-bromophenyl)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/c1cccc(Br)c1
InChIInChI=1S/C24H18BrN5O3S/c25-18-10-6-7-16(13-18)14-26-27-21(31)15-30-24-22(17-8-2-1-3-9-17)28-29-23(24)19-11-4-5-12-20(19)34(30,32)33/h1-14H,15H2,(H,27,31)(H,28,29)/b26-14+
InChIKeyAEOGRPUGJZJLTD-VULFUBBASA-N
MW536.41 g/mol
LogP4.17
Rot. Bonds5

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

N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide (PubChem CID 86577727) has the molecular formula C24H18BrN5O3S and a molecular weight of 536.41 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide
PubChem CID86577727
Molecular FormulaC24H18BrN5O3S
Molecular Weight536.41 g/mol
Exact Mass535.03
IUPAC NameN-[(E)-(3-bromophenyl)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/c1cccc(Br)c1
InChIInChI=1S/C24H18BrN5O3S/c25-18-10-6-7-16(13-18)14-26-27-21(31)15-30-24-22(17-8-2-1-3-9-17)28-29-23(24)19-11-4-5-12-20(19)34(30,32)33/h1-14H,15H2,(H,27,31)(H,28,29)/b26-14+
InChIKeyAEOGRPUGJZJLTD-VULFUBBASA-N
XLogP4.17
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide (CID 86577727) is N-[(E)-(3-bromophenyl)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)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)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/c1cccc(Br)c1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
The InChIKey is AEOGRPUGJZJLTD-VULFUBBASA-N. The full InChI is InChI=1S/C24H18BrN5O3S/c25-18-10-6-7-16(13-18)14-26-27-21(31)15-30-24-22(17-8-2-1-3-9-17)28-29-23(24)19-11-4-5-12-20(19)34(30,32)33/h1-14H,15H2,(H,27,31)(H,28,29)/b26-14+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide?
N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide has a molecular weight of 536.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-2-(5,5-dioxo-3-phenyl-1H-pyrazolo[4,3-c][1,2]benzothiazin-4-yl)acetamide is sourced from PubChem (CID 86577727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).