N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23IN6O2S — CID 6873847

About N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6873847) has the molecular formula C25H23IN6O2S and a molecular weight of 598.47 g/mol. Its IUPAC name is N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6873847
• Molecular Formula: C25H23IN6O2S
• Molecular Weight: 598.47 g/mol
• Exact Mass: 598.06
• IUPAC Name: N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1cc(I)ccc1NCc1nnc(SCC(=O)N/N=C/c2cccc(O)c2)n1-c1ccccc1
• InChI: InChI=1S/C25H23IN6O2S/c1-17-12-19(26)10-11-22(17)27-15-23-29-31-25(32(23)20-7-3-2-4-8-20)35-16-24(34)30-28-14-18-6-5-9-21(33)13-18/h2-14,27,33H,15-16H2,1H3,(H,30,34)/b28-14+
• InChIKey: UZPFWLLGDGDQOW-CCVNUDIWSA-N
• XLogP: 4.74
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6873847) is N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(I)ccc1NCc1nnc(SCC(=O)N/N=C/c2cccc(O)c2)n1-c1ccccc1.

What is the InChIKey of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UZPFWLLGDGDQOW-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23IN6O2S/c1-17-12-19(26)10-11-22(17)27-15-23-29-31-25(32(23)20-7-3-2-4-8-20)35-16-24(34)30-28-14-18-6-5-9-21(33)13-18/h2-14,27,33H,15-16H2,1H3,(H,30,34)/b28-14+.

What are the key properties of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 598.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[[5-[(4-iodo-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6873847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).