N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27N5O4S — CID 6862855

About N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6862855) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6862855
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)cc3OC)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-4-36-22-14-11-21(12-15-22)32-26(19-8-6-5-7-9-19)30-31-27(32)37-18-25(33)29-28-17-20-10-13-23(34-2)16-24(20)35-3/h5-17H,4,18H2,1-3H3,(H,29,33)/b28-17+
• InChIKey: YTMKVLAAKBUHRP-OGLMXYFKSA-N
• XLogP: 4.59
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6862855) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(OC)cc3OC)nnc2-c2ccccc2)cc1.

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

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

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

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6862855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).