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

C23H15BrN4O2S — CID 44942313

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C#N)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H15BrN4O2S/c1-30-19-9-4-16(5-10-19)14-26-28(22(29)17-6-2-15(13-25)3-7-17)23-27-20-11-8-18(24)12-21(20)31-23/h2-12,14H,1H3/b26-14+
InChIKeyJXNRAIJMGASROW-VULFUBBASA-N
MW491.37 g/mol
LogP5.62
Rot. Bonds5

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

N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44942313) has the molecular formula C23H15BrN4O2S and a molecular weight of 491.37 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID44942313
Molecular FormulaC23H15BrN4O2S
Molecular Weight491.37 g/mol
Exact Mass490.01
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C#N)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C23H15BrN4O2S/c1-30-19-9-4-16(5-10-19)14-26-28(22(29)17-6-2-15(13-25)3-7-17)23-27-20-11-8-18(24)12-21(20)31-23/h2-12,14H,1H3/b26-14+
InChIKeyJXNRAIJMGASROW-VULFUBBASA-N
XLogP5.62
TPSA78.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.62
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-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945865
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]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942328
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942345
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 44941609
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44942313) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(C#N)cc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JXNRAIJMGASROW-VULFUBBASA-N. The full InChI is InChI=1S/C23H15BrN4O2S/c1-30-19-9-4-16(5-10-19)14-26-28(22(29)17-6-2-15(13-25)3-7-17)23-27-20-11-8-18(24)12-21(20)31-23/h2-12,14H,1H3/b26-14+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 491.37 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).