N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H14BrClIN3O4S — CID 126391366

About N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126391366) has the molecular formula C23H14BrClIN3O4S and a molecular weight of 670.71 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126391366
• Molecular Formula: C23H14BrClIN3O4S
• Molecular Weight: 670.71 g/mol
• Exact Mass: 668.86
• IUPAC Name: N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(Cl)c(OCc2ccc(I)cc2)c(Br)c1)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C23H14BrClIN3O4S/c24-18-7-14(8-19(25)22(18)33-12-13-1-3-16(26)4-2-13)11-27-28-23(30)21-10-15-9-17(29(31)32)5-6-20(15)34-21/h1-11H,12H2,(H,28,30)/b27-11-
• InChIKey: SCROWZXVNALWQH-BCHBDCPOSA-N
• XLogP: 7.17
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126391366) is N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cc(Cl)c(OCc2ccc(I)cc2)c(Br)c1)c1cc2cc([N+](=O)[O-])ccc2s1.

What is the InChIKey of N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is SCROWZXVNALWQH-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H14BrClIN3O4S/c24-18-7-14(8-19(25)22(18)33-12-13-1-3-16(26)4-2-13)11-27-28-23(30)21-10-15-9-17(29(31)32)5-6-20(15)34-21/h1-11H,12H2,(H,28,30)/b27-11-.

What are the key properties of N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 670.71 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126391366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).