3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C24H20BrN3O3S — CID 44945305

IUPAC3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2cccc(Br)c2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-3-31-19-9-7-16(8-10-19)15-26-28(23(29)17-5-4-6-18(25)13-17)24-27-21-12-11-20(30-2)14-22(21)32-24/h4-15H,3H2,1-2H3/b26-15+
InChIKeyFKXLLJDHWBROBF-CVKSISIWSA-N
MW510.41 g/mol
LogP6.15
Rot. Bonds7

About 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945305) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID44945305
Molecular FormulaC24H20BrN3O3S
Molecular Weight510.41 g/mol
Exact Mass509.04
IUPAC Name3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2cccc(Br)c2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-3-31-19-9-7-16(8-10-19)15-26-28(23(29)17-5-4-6-18(25)13-17)24-27-21-12-11-20(30-2)14-22(21)32-24/h4-15H,3H2,1-2H3/b26-15+
InChIKeyFKXLLJDHWBROBF-CVKSISIWSA-N
XLogP6.15
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 56.15
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

4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
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)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945387
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 44941637
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945286
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
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-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 44941609
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945305) is 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2cccc(Br)c2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is FKXLLJDHWBROBF-CVKSISIWSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-3-31-19-9-7-16(8-10-19)15-26-28(23(29)17-5-4-6-18(25)13-17)24-27-21-12-11-20(30-2)14-22(21)32-24/h4-15H,3H2,1-2H3/b26-15+.
What are the key properties of 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 510.41 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).