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

C28H29N5O5S — CID 6149495

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

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6149495) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6149495
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(/C=N\NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H29N5O5S/c1-5-38-22-13-11-19(12-14-22)17-29-30-25(34)18-39-28-32-31-27(33(28)21-9-7-6-8-10-21)20-15-23(35-2)26(37-4)24(16-20)36-3/h6-17H,5,18H2,1-4H3,(H,30,34)/b29-17-
• InChIKey: RZZOJBYZRYHRRV-RHANQZHGSA-N
• XLogP: 4.60
• TPSA: 109.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6149495) is N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(/C=N\NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccccc2)cc1.

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

The InChIKey is RZZOJBYZRYHRRV-RHANQZHGSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-5-38-22-13-11-19(12-14-22)17-29-30-25(34)18-39-28-32-31-27(33(28)21-9-7-6-8-10-21)20-15-23(35-2)26(37-4)24(16-20)36-3/h6-17H,5,18H2,1-4H3,(H,30,34)/b29-17-.

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

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 547.64 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6149495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).