N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C24H18BrN3O4S — CID 126389210

About N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126389210) has the molecular formula C24H18BrN3O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126389210
• Molecular Formula: C24H18BrN3O4S
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.02
• IUPAC Name: N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(COc2ccc(Br)cc2/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
• InChI: InChI=1S/C24H18BrN3O4S/c1-15-2-4-16(5-3-15)14-32-21-8-6-19(25)10-18(21)13-26-27-24(29)23-12-17-11-20(28(30)31)7-9-22(17)33-23/h2-13H,14H2,1H3,(H,27,29)/b26-13-
• InChIKey: DYVKNBONXILUCS-ZMFRSBBQSA-N
• XLogP: 6.22
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126389210) is N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc(COc2ccc(Br)cc2/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.

What is the InChIKey of N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is DYVKNBONXILUCS-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H18BrN3O4S/c1-15-2-4-16(5-3-15)14-32-21-8-6-19(25)10-18(21)13-26-27-24(29)23-12-17-11-20(28(30)31)7-9-22(17)33-23/h2-13H,14H2,1H3,(H,27,29)/b26-13-.

What are the key properties of N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 524.40 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126389210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).