2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C25H20ClI2N5O3S — CID 4007515

About 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 4007515) has the molecular formula C25H20ClI2N5O3S and a molecular weight of 759.79 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 4007515
• Molecular Formula: C25H20ClI2N5O3S
• Molecular Weight: 759.79 g/mol
• Exact Mass: 758.91
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(I)cc(I)c3O)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H20ClI2N5O3S/c1-2-36-20-9-7-19(8-10-20)33-24(15-3-5-17(26)6-4-15)31-32-25(33)37-14-22(34)30-29-13-16-11-18(27)12-21(28)23(16)35/h3-13,35H,2,14H2,1H3,(H,30,34)
• InChIKey: LEZDKLQLURUFDW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	6.14
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 4007515) is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(I)cc(I)c3O)nnc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The InChIKey is LEZDKLQLURUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClI2N5O3S/c1-2-36-20-9-7-19(8-10-20)33-24(15-3-5-17(26)6-4-15)31-32-25(33)37-14-22(34)30-29-13-16-11-18(27)12-21(28)23(16)35/h3-13,35H,2,14H2,1H3,(H,30,34).

What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 759.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4007515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).