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

C29H22BrN3O2S — CID 44942351

IUPAC4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(Cc3ccccc3)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C29H22BrN3O2S/c1-35-25-14-9-22(10-15-25)19-31-33(29-32-26-16-13-24(30)18-27(26)36-29)28(34)23-11-7-21(8-12-23)17-20-5-3-2-4-6-20/h2-16,18-19H,17H2,1H3/b31-19+
InChIKeyRDTWFXDBGCQPLV-ZCTHSVRISA-N
MW556.49 g/mol
LogP7.34
Rot. Bonds7

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

4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44942351) has the molecular formula C29H22BrN3O2S and a molecular weight of 556.49 g/mol. Its IUPAC name is 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID44942351
Molecular FormulaC29H22BrN3O2S
Molecular Weight556.49 g/mol
Exact Mass555.06
IUPAC Name4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(Cc3ccccc3)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C29H22BrN3O2S/c1-35-25-14-9-22(10-15-25)19-31-33(29-32-26-16-13-24(30)18-27(26)36-29)28(34)23-11-7-21(8-12-23)17-20-5-3-2-4-6-20/h2-16,18-19H,17H2,1H3/b31-19+
InChIKeyRDTWFXDBGCQPLV-ZCTHSVRISA-N
XLogP7.34
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 57.34
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'}

Analyze 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944147
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
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)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44941414
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
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]benzamide
CID 44941588

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44942351) is 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(Cc3ccccc3)cc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is RDTWFXDBGCQPLV-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H22BrN3O2S/c1-35-25-14-9-22(10-15-25)19-31-33(29-32-26-16-13-24(30)18-27(26)36-29)28(34)23-11-7-21(8-12-23)17-20-5-3-2-4-6-20/h2-16,18-19H,17H2,1H3/b31-19+.
What are the key properties of 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 556.49 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).