N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27N5O4S — CID 135642090

About N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135642090) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135642090
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc(O)c(OC)c3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-17-5-7-19(8-6-17)26-30-31-27(32(26)21-10-12-22(35-3)13-11-21)37-16-25(34)29-28-18(2)20-9-14-23(33)24(15-20)36-4/h5-15,33H,16H2,1-4H3,(H,29,34)/b28-18+
• InChIKey: NVJRXOKPYZYZBD-MTDXEUNCSA-N
• XLogP: 4.60
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135642090) is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc(O)c(OC)c3)nnc2-c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NVJRXOKPYZYZBD-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-17-5-7-19(8-6-17)26-30-31-27(32(26)21-10-12-22(35-3)13-11-21)37-16-25(34)29-28-18(2)20-9-14-23(33)24(15-20)36-4/h5-15,33H,16H2,1-4H3,(H,29,34)/b28-18+.

What are the key properties of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).