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

C23H15FIN3O4S — CID 126390618

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

N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126390618) has the molecular formula C23H15FIN3O4S and a molecular weight of 575.36 g/mol. Its IUPAC name is N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126390618
• Molecular Formula: C23H15FIN3O4S
• Molecular Weight: 575.36 g/mol
• Exact Mass: 574.98
• IUPAC Name: N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1ccc(OCc2cccc(F)c2)c(I)c1)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C23H15FIN3O4S/c24-17-3-1-2-15(8-17)13-32-20-6-4-14(9-19(20)25)12-26-27-23(29)22-11-16-10-18(28(30)31)5-7-21(16)33-22/h1-12H,13H2,(H,27,29)/b26-12-
• InChIKey: NXPRSBSLQHTXOF-ZRGSRPPYSA-N
• XLogP: 5.90
• 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	575.36
LogP ≤ 5	5.90
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)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126390618) is N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1ccc(OCc2cccc(F)c2)c(I)c1)c1cc2cc([N+](=O)[O-])ccc2s1.

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

The InChIKey is NXPRSBSLQHTXOF-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H15FIN3O4S/c24-17-3-1-2-15(8-17)13-32-20-6-4-14(9-19(20)25)12-26-27-23(29)22-11-16-10-18(28(30)31)5-7-21(16)33-22/h1-12H,13H2,(H,27,29)/b26-12-.

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

N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 575.36 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126390618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).