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

C30H36N2O2S — CID 139078565

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(CSCC(=O)N/N=C/c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H36N2O2S/c1-29(2,3)25-16-22(17-26(28(25)34)30(4,5)6)19-35-20-27(33)32-31-18-21-12-14-24(15-13-21)23-10-8-7-9-11-23/h7-18,34H,19-20H2,1-6H3,(H,32,33)/b31-18+
InChIKeySZXNWGIDPQNXEV-FDAWAROLSA-N
MW488.70 g/mol
LogP7.04
Rot. Bonds7

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

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide (PubChem CID 139078565) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
PubChem CID139078565
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
SMILESCC(C)(C)c1cc(CSCC(=O)N/N=C/c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H36N2O2S/c1-29(2,3)25-16-22(17-26(28(25)34)30(4,5)6)19-35-20-27(33)32-31-18-21-12-14-24(15-13-21)23-10-8-7-9-11-23/h7-18,34H,19-20H2,1-6H3,(H,32,33)/b31-18+
InChIKeySZXNWGIDPQNXEV-FDAWAROLSA-N
XLogP7.04
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylsulfanyl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135476826
N-[(2-hydroxyphenyl)methylideneamino]-2-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 232434
N-[(2-hydroxyphenyl)methylideneamino]-3-[3-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanamide
CID 232436
N-[(E)-(2-Hydroxyphenyl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 135599010
N'-(2-hydroxybenzylidene)-2-({2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}sulfanyl)acetohydrazide
CID 135431368
(4-Hydroxy-3,5-dimethyl-benzylsulfanyl)-acetic acid (2,4-dihydroxy-benzylidene)-hydrazide
CID 135537885
2-[(3,5-Di-tert-butyl-4-hydroxybenzyl)sulfanyl]-N'-isopropylideneacetohydrazide
CID 139076380
2-(3,5-Di-tert-butyl-4-hydroxybenzylsulfanyl)-N'-(3-methoxybenzylidene)acetohydrazide
CID 139077310
2-(9H-fluoren-9-ylsulfanyl)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 4267922
N'-(2-hydroxybenzylidene)-2-[(2-methylbenzyl)sulfanyl]acetohydrazide
CID 135419558
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-[(4-methylbenzyl)sulfanyl]acetohydrazide
CID 135422686
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135422688

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide (CID 139078565) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide is CC(C)(C)c1cc(CSCC(=O)N/N=C/c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide?
The InChIKey is SZXNWGIDPQNXEV-FDAWAROLSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-29(2,3)25-16-22(17-26(28(25)34)30(4,5)6)19-35-20-27(33)32-31-18-21-12-14-24(15-13-21)23-10-8-7-9-11-23/h7-18,34H,19-20H2,1-6H3,(H,32,33)/b31-18+.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide has a molecular weight of 488.70 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 139078565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).