N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide

C22H16BrN3O2S — CID 44941420

IUPACN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C22H16BrN3O2S/c1-28-18-10-7-16(8-11-18)21(27)26(24-14-15-5-3-2-4-6-15)22-25-19-12-9-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+
InChIKeyWHJZKRBKAYONJG-ZVHZXABRSA-N
MW466.36 g/mol
LogP5.75
Rot. Bonds5

About N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide (PubChem CID 44941420) has the molecular formula C22H16BrN3O2S and a molecular weight of 466.36 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
PubChem CID44941420
Molecular FormulaC22H16BrN3O2S
Molecular Weight466.36 g/mol
Exact Mass465.01
IUPAC NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C22H16BrN3O2S/c1-28-18-10-7-16(8-11-18)21(27)26(24-14-15-5-3-2-4-6-15)22-25-19-12-9-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+
InChIKeyWHJZKRBKAYONJG-ZVHZXABRSA-N
XLogP5.75
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
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

4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44941414
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
CID 44941424
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942328
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 44942379
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide (CID 44941420) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide?
The InChIKey is WHJZKRBKAYONJG-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H16BrN3O2S/c1-28-18-10-7-16(8-11-18)21(27)26(24-14-15-5-3-2-4-6-15)22-25-19-12-9-17(23)13-20(19)29-22/h2-14H,1H3/b24-14+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide?
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide has a molecular weight of 466.36 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 44941420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).