N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H16IN3O3S — CID 136691641

About N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 136691641) has the molecular formula C21H16IN3O3S and a molecular weight of 517.35 g/mol. Its IUPAC name is N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 136691641
• Molecular Formula: C21H16IN3O3S
• Molecular Weight: 517.35 g/mol
• Exact Mass: 517.00
• IUPAC Name: N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1ccc(O)c(I)c1)C(=Cc1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H16IN3O3S/c22-17-11-14(8-9-19(17)26)13-23-25-21(28)18(12-16-7-4-10-29-16)24-20(27)15-5-2-1-3-6-15/h1-13,26H,(H,24,27)(H,25,28)
• InChIKey: HNHFFYKNJAOONH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 90.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 136691641) is N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(O)c(I)c1)C(=Cc1cccs1)NC(=O)c1ccccc1.

What is the InChIKey of N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is HNHFFYKNJAOONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O3S/c22-17-11-14(8-9-19(17)26)13-23-25-21(28)18(12-16-7-4-10-29-16)24-20(27)15-5-2-1-3-6-15/h1-13,26H,(H,24,27)(H,25,28).

What are the key properties of N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 517.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 136691641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).