2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide

C25H34N2O3S — CID 139077310

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C25H34N2O3S/c1-24(2,3)20-12-18(13-21(23(20)29)25(4,5)6)15-31-16-22(28)27-26-14-17-9-8-10-19(11-17)30-7/h8-14,29H,15-16H2,1-7H3,(H,27,28)/b26-14+
InChIKeyCJYBNPCJTFLHHV-VULFUBBASA-N
MW442.63 g/mol
LogP5.38
Rot. Bonds7

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 139077310) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
PubChem CID139077310
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1
InChIInChI=1S/C25H34N2O3S/c1-24(2,3)20-12-18(13-21(23(20)29)25(4,5)6)15-31-16-22(28)27-26-14-17-9-8-10-19(11-17)30-7/h8-14,29H,15-16H2,1-7H3,(H,27,28)/b26-14+
InChIKeyCJYBNPCJTFLHHV-VULFUBBASA-N
XLogP5.38
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide (CID 139077310) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is CJYBNPCJTFLHHV-VULFUBBASA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-24(2,3)20-12-18(13-21(23(20)29)25(4,5)6)15-31-16-22(28)27-26-14-17-9-8-10-19(11-17)30-7/h8-14,29H,15-16H2,1-7H3,(H,27,28)/b26-14+.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 442.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 139077310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).