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

C23H18BrN3O3S — CID 44942379

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
SMILESCOc1ccc(/C=N/N(C(=O)COc2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O3S/c1-29-18-10-7-16(8-11-18)14-25-27(22(28)15-30-19-5-3-2-4-6-19)23-26-20-12-9-17(24)13-21(20)31-23/h2-14H,15H2,1H3/b25-14+
InChIKeyCWNCZFOHNWMOGF-AFUMVMLFSA-N
MW496.39 g/mol
LogP5.51
Rot. Bonds7

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide (PubChem CID 44942379) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
PubChem CID44942379
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
SMILESCOc1ccc(/C=N/N(C(=O)COc2ccccc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H18BrN3O3S/c1-29-18-10-7-16(8-11-18)14-25-27(22(28)15-30-19-5-3-2-4-6-19)23-26-20-12-9-17(24)13-21(20)31-23/h2-14H,15H2,1H3/b25-14+
InChIKeyCWNCZFOHNWMOGF-AFUMVMLFSA-N
XLogP5.51
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945286
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 44942082
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-2-phenoxyacetamide
CID 44942280
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945928
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)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 44941745
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 44945292
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 44941935

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide (CID 44942379) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide is COc1ccc(/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-methoxyphenyl)methylideneamino]-2-phenoxyacetamide?
The InChIKey is CWNCZFOHNWMOGF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-29-18-10-7-16(8-11-18)14-25-27(22(28)15-30-19-5-3-2-4-6-19)23-26-20-12-9-17(24)13-21(20)31-23/h2-14H,15H2,1H3/b25-14+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide has a molecular weight of 496.39 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide is sourced from PubChem (CID 44942379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).