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

C23H18BrN3O2S — CID 44945200

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C23H18BrN3O2S/c1-15-4-3-5-17(12-15)22(28)27(25-14-16-6-8-18(24)9-7-16)23-26-20-11-10-19(29-2)13-21(20)30-23/h3-14H,1-2H3/b25-14+
InChIKeyAJEAPBLRKRRGSC-AFUMVMLFSA-N
MW480.39 g/mol
LogP6.06
Rot. Bonds5

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide (PubChem CID 44945200) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
PubChem CID44945200
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C23H18BrN3O2S/c1-15-4-3-5-17(12-15)22(28)27(25-14-16-6-8-18(24)9-7-16)23-26-20-11-10-19(29-2)13-21(20)30-23/h3-14H,1-2H3/b25-14+
InChIKeyAJEAPBLRKRRGSC-AFUMVMLFSA-N
XLogP6.06
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.06
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]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16822055
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
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-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945739
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide (CID 44945200) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3cccc(C)c3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide?
The InChIKey is AJEAPBLRKRRGSC-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-15-4-3-5-17(12-15)22(28)27(25-14-16-6-8-18(24)9-7-16)23-26-20-11-10-19(29-2)13-21(20)30-23/h3-14H,1-2H3/b25-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide has a molecular weight of 480.39 g/mol, XLogP of 6.06, 5 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-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 44945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).