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

C27H17BrFN3OS — CID 44942197

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H17BrFN3OS/c28-22-12-15-24-25(16-22)34-27(31-24)32(30-17-18-6-13-23(29)14-7-18)26(33)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-17H/b30-17+
InChIKeyZNWLPWBENSTZPQ-OCSSWDANSA-N
MW530.42 g/mol
LogP7.55
Rot. Bonds5

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide (PubChem CID 44942197) has the molecular formula C27H17BrFN3OS and a molecular weight of 530.42 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
PubChem CID44942197
Molecular FormulaC27H17BrFN3OS
Molecular Weight530.42 g/mol
Exact Mass529.03
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H17BrFN3OS/c28-22-12-15-24-25(16-22)34-27(31-24)32(30-17-18-6-13-23(29)14-7-18)26(33)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-17H/b30-17+
InChIKeyZNWLPWBENSTZPQ-OCSSWDANSA-N
XLogP7.55
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide 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-phenylbenzamide
CID 44941414
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942845
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
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-fluorophenyl)methylideneamino]-2-phenoxyacetamide
CID 44942280
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide (CID 44942197) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide is O=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide?
The InChIKey is ZNWLPWBENSTZPQ-OCSSWDANSA-N. The full InChI is InChI=1S/C27H17BrFN3OS/c28-22-12-15-24-25(16-22)34-27(31-24)32(30-17-18-6-13-23(29)14-7-18)26(33)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-17H/b30-17+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide has a molecular weight of 530.42 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 44942197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).