N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H15Cl2N3O4S — CID 6177778

About N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 6177778) has the molecular formula C23H15Cl2N3O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 6177778
• Molecular Formula: C23H15Cl2N3O4S
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.02
• IUPAC Name: N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1ccccc1OCc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C23H15Cl2N3O4S/c24-18-7-5-14(9-19(18)25)13-32-20-4-2-1-3-15(20)12-26-27-23(29)22-11-16-10-17(28(30)31)6-8-21(16)33-22/h1-12H,13H2,(H,27,29)/b26-12-
• InChIKey: XETOXYIRMNVVTB-ZRGSRPPYSA-N
• XLogP: 6.46
• 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	500.36
LogP ≤ 5	6.46
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)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 6177778) is N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1ccccc1OCc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2s1.

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

The InChIKey is XETOXYIRMNVVTB-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4S/c24-18-7-5-14(9-19(18)25)13-32-20-4-2-1-3-15(20)12-26-27-23(29)22-11-16-10-17(28(30)31)6-8-21(16)33-22/h1-12H,13H2,(H,27,29)/b26-12-.

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

N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).