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

C23H15BrN4OS — CID 44944012

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C23H15BrN4OS/c1-15-2-11-20-21(12-15)30-23(27-20)28(26-14-17-5-9-19(24)10-6-17)22(29)18-7-3-16(13-25)4-8-18/h2-12,14H,1H3/b26-14+
InChIKeyJYICDSVDCYPGIL-VULFUBBASA-N
MW475.37 g/mol
LogP5.92
Rot. Bonds4

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

N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44944012) has the molecular formula C23H15BrN4OS and a molecular weight of 475.37 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID44944012
Molecular FormulaC23H15BrN4OS
Molecular Weight475.37 g/mol
Exact Mass474.01
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C23H15BrN4OS/c1-15-2-11-20-21(12-15)30-23(27-20)28(26-14-17-5-9-19(24)10-6-17)22(29)18-7-3-16(13-25)4-8-18/h2-12,14H,1H3/b26-14+
InChIKeyJYICDSVDCYPGIL-VULFUBBASA-N
XLogP5.92
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 55.92
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-(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
methyl 4-[[(E)-(4-bromophenyl)methylideneamino]-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 44944041
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 44944046
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944018
4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945865
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44944012) is N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JYICDSVDCYPGIL-VULFUBBASA-N. The full InChI is InChI=1S/C23H15BrN4OS/c1-15-2-11-20-21(12-15)30-23(27-20)28(26-14-17-5-9-19(24)10-6-17)22(29)18-7-3-16(13-25)4-8-18/h2-12,14H,1H3/b26-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 475.37 g/mol, XLogP of 5.92, 4 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]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44944012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).