N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C26H30Cl2N4O4S — CID 137162288

About N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 137162288) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 137162288
• Molecular Formula: C26H30Cl2N4O4S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.14
• IUPAC Name: N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)(C)c1cc(/C=N\NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C26H30Cl2N4O4S/c1-25(2,3)17-9-15(10-18(23(17)34)26(4,5)6)12-29-30-21(33)14-37-24-32-31-22(36-24)13-35-20-8-7-16(27)11-19(20)28/h7-12,34H,13-14H2,1-6H3,(H,30,33)/b29-12-
• InChIKey: OGLYTKFRCQLRAR-ULPWCQAASA-N
• XLogP: 6.50
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 137162288) is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)(C)c1cc(/C=N\NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc(C(C)(C)C)c1O.

What is the InChIKey of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is OGLYTKFRCQLRAR-ULPWCQAASA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-25(2,3)17-9-15(10-18(23(17)34)26(4,5)6)12-29-30-21(33)14-37-24-32-31-22(36-24)13-35-20-8-7-16(27)11-19(20)28/h7-12,34H,13-14H2,1-6H3,(H,30,33)/b29-12-.

What are the key properties of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 565.52 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 137162288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).