5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide

C28H23BrN4O2S — CID 87086148

About 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide (PubChem CID 87086148) has the molecular formula C28H23BrN4O2S and a molecular weight of 559.49 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
• PubChem CID: 87086148
• Molecular Formula: C28H23BrN4O2S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.07
• IUPAC Name: 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
• SMILES: Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(C(S)c3ccncc3)c2)c1
• InChI: InChI=1S/C28H23BrN4O2S/c1-18-4-2-5-19(14-18)17-31-33-28(35)24-16-23(29)8-9-25(24)32-27(34)22-7-3-6-21(15-22)26(36)20-10-12-30-13-11-20/h2-17,26,36H,1H3,(H,32,34)(H,33,35)/b31-17+
• InChIKey: XLQRARMYTHBLFN-KBVAKVRCSA-N
• XLogP: 6.19
• TPSA: 83.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide (CID 87086148) is 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide is Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(C(S)c3ccncc3)c2)c1.

What is the InChIKey of 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?

The InChIKey is XLQRARMYTHBLFN-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H23BrN4O2S/c1-18-4-2-5-19(14-18)17-31-33-28(35)24-16-23(29)8-9-25(24)32-27(34)22-7-3-6-21(15-22)26(36)20-10-12-30-13-11-20/h2-17,26,36H,1H3,(H,32,34)(H,33,35)/b31-17+.

What are the key properties of 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?

5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide has a molecular weight of 559.49 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 87086148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).