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

C23H18BrN3O3S — CID 44945286

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C23H18BrN3O3S/c1-29-19-11-12-20-21(13-19)31-23(26-20)27(25-14-16-7-9-17(24)10-8-16)22(28)15-30-18-5-3-2-4-6-18/h2-14H,15H2,1H3/b25-14+
InChIKeyNZYUOTLEYWDVFI-AFUMVMLFSA-N
MW496.39 g/mol
LogP5.51
Rot. Bonds7

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide (PubChem CID 44945286) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
PubChem CID44945286
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C23H18BrN3O3S/c1-29-19-11-12-20-21(13-19)31-23(26-20)27(25-14-16-7-9-17(24)10-8-16)22(28)15-30-18-5-3-2-4-6-18/h2-14H,15H2,1H3/b25-14+
InChIKeyNZYUOTLEYWDVFI-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-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 44942379
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)-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
3-(benzenesulfonyl)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 44945292
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 7543629
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
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)-2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 44941745
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16822055

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide (CID 44945286) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)COc3ccccc3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide?
The InChIKey is NZYUOTLEYWDVFI-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-29-19-11-12-20-21(13-19)31-23(26-20)27(25-14-16-7-9-17(24)10-8-16)22(28)15-30-18-5-3-2-4-6-18/h2-14H,15H2,1H3/b25-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-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-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide is sourced from PubChem (CID 44945286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).