N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19I2N5O3S — CID 136715869

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

N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136715869) has the molecular formula C24H19I2N5O3S and a molecular weight of 711.32 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 136715869
• Molecular Formula: C24H19I2N5O3S
• Molecular Weight: 711.32 g/mol
• Exact Mass: 710.93
• IUPAC Name: N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C24H19I2N5O3S/c1-34-19-9-7-18(8-10-19)31-23(15-5-3-2-4-6-15)29-30-24(31)35-14-21(32)28-27-13-16-11-17(25)12-20(26)22(16)33/h2-13,33H,14H2,1H3,(H,28,32)/b27-13-
• InChIKey: RFRASOLTBGCAKL-WKIKZPBSSA-N
• XLogP: 5.10
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.32
LogP ≤ 5	5.10
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 N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136715869) is N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)nnc2-c2ccccc2)cc1.

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

The InChIKey is RFRASOLTBGCAKL-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H19I2N5O3S/c1-34-19-9-7-18(8-10-19)31-23(15-5-3-2-4-6-15)29-30-24(31)35-14-21(32)28-27-13-16-11-17(25)12-20(26)22(16)33/h2-13,33H,14H2,1H3,(H,28,32)/b27-13-.

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

N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 711.32 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136715869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).