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

C28H20BrN3O2S — CID 44944060

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H20BrN3O2S/c1-19-7-16-25-26(17-19)35-28(31-25)32(30-18-20-8-12-22(29)13-9-20)27(33)21-10-14-24(15-11-21)34-23-5-3-2-4-6-23/h2-18H,1H3/b30-18+
InChIKeyHLGKIXMXWWYFBC-UXHLAJHPSA-N
MW542.46 g/mol
LogP7.84
Rot. Bonds6

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide (PubChem CID 44944060) has the molecular formula C28H20BrN3O2S and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
PubChem CID44944060
Molecular FormulaC28H20BrN3O2S
Molecular Weight542.46 g/mol
Exact Mass541.05
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H20BrN3O2S/c1-19-7-16-25-26(17-19)35-28(31-25)32(30-18-20-8-12-22(29)13-9-20)27(33)21-10-14-24(15-11-21)34-23-5-3-2-4-6-23/h2-18H,1H3/b30-18+
InChIKeyHLGKIXMXWWYFBC-UXHLAJHPSA-N
XLogP7.84
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 57.84
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'}

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Related Compounds

N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
methyl 4-[[(E)-(4-bromophenyl)methylideneamino]-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 44944041
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944012
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944018
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
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-methylbenzamide
CID 44945936
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide
CID 44944981

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide (CID 44944060) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide is Cc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
The InChIKey is HLGKIXMXWWYFBC-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H20BrN3O2S/c1-19-7-16-25-26(17-19)35-28(31-25)32(30-18-20-8-12-22(29)13-9-20)27(33)21-10-14-24(15-11-21)34-23-5-3-2-4-6-23/h2-18H,1H3/b30-18+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide has a molecular weight of 542.46 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide is sourced from PubChem (CID 44944060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).