N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C16H9IN4O6S — CID 137155911

About N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 137155911) has the molecular formula C16H9IN4O6S and a molecular weight of 512.24 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 137155911
• Molecular Formula: C16H9IN4O6S
• Molecular Weight: 512.24 g/mol
• Exact Mass: 511.93
• IUPAC Name: N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1cc([N+](=O)[O-])cc(I)c1O)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C16H9IN4O6S/c17-12-6-11(21(26)27)4-9(15(12)22)7-18-19-16(23)14-5-8-3-10(20(24)25)1-2-13(8)28-14/h1-7,22H,(H,19,23)/b18-7-
• InChIKey: PBZFBGXZKLQJLU-WSVATBPTSA-N
• XLogP: 3.79
• TPSA: 147.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.24
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 137155911) is N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cc([N+](=O)[O-])cc(I)c1O)c1cc2cc([N+](=O)[O-])ccc2s1.

What is the InChIKey of N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is PBZFBGXZKLQJLU-WSVATBPTSA-N. The full InChI is InChI=1S/C16H9IN4O6S/c17-12-6-11(21(26)27)4-9(15(12)22)7-18-19-16(23)14-5-8-3-10(20(24)25)1-2-13(8)28-14/h1-7,22H,(H,19,23)/b18-7-.

What are the key properties of N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 512.24 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137155911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).