N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide

C23H18BrN3O2S — CID 44942082

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
SMILESCc1ccc(/C=N/N(C(=O)COc2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O2S/c1-16-7-9-17(10-8-16)14-25-27(22(28)15-29-19-5-3-2-4-6-19)23-26-20-12-11-18(24)13-21(20)30-23/h2-14H,15H2,1H3/b25-14+
InChIKeyIUWIJWZEIUQOFW-AFUMVMLFSA-N
MW480.39 g/mol
LogP5.81
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide (PubChem CID 44942082) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
PubChem CID44942082
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
SMILESCc1ccc(/C=N/N(C(=O)COc2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O2S/c1-16-7-9-17(10-8-16)14-25-27(22(28)15-29-19-5-3-2-4-6-19)23-26-20-12-11-18(24)13-21(20)30-23/h2-14H,15H2,1H3/b25-14+
InChIKeyIUWIJWZEIUQOFW-AFUMVMLFSA-N
XLogP5.81
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.81
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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 44942379
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide
CID 44942280
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945286
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945928
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 44941745
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 44941935
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 44941637
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide (CID 44942082) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide is Cc1ccc(/C=N/N(C(=O)COc2ccccc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide?
The InChIKey is IUWIJWZEIUQOFW-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-16-7-9-17(10-8-16)14-25-27(22(28)15-29-19-5-3-2-4-6-19)23-26-20-12-11-18(24)13-21(20)30-23/h2-14H,15H2,1H3/b25-14+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide has a molecular weight of 480.39 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide is sourced from PubChem (CID 44942082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).