2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol

C23H27NO2S — CID 135975994

IUPAC2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
SMILESCC(C)(C)c1cc(/N=C/c2sc3ccccc3c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H27NO2S/c1-22(2,3)14-11-16(23(4,5)6)21(26)17(12-14)24-13-19-20(25)15-9-7-8-10-18(15)27-19/h7-13,25-26H,1-6H3/b24-13+
InChIKeyQJLZJAAVIZOSEF-ZMOGYAJESA-N
MW381.54 g/mol
LogP6.66
Rot. Bonds2

About 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol

2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol (PubChem CID 135975994) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
PubChem CID135975994
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
SMILESCC(C)(C)c1cc(/N=C/c2sc3ccccc3c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H27NO2S/c1-22(2,3)14-11-16(23(4,5)6)21(26)17(12-14)24-13-19-20(25)15-9-7-8-10-18(15)27-19/h7-13,25-26H,1-6H3/b24-13+
InChIKeyQJLZJAAVIZOSEF-ZMOGYAJESA-N
XLogP6.66
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[6-[(2-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol
CID 177418158
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
CID 137047782
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
CID 137036922
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol
CID 135421629
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
bis(2,4-ditert-butyl-6-[(2-hydroxy-4-nitrophenyl)methylideneamino]phenol);bis(palladium)
CID 135423433

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol (CID 135975994) is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol is CC(C)(C)c1cc(/N=C/c2sc3ccccc3c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol?
The InChIKey is QJLZJAAVIZOSEF-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27NO2S/c1-22(2,3)14-11-16(23(4,5)6)21(26)17(12-14)24-13-19-20(25)15-9-7-8-10-18(15)27-19/h7-13,25-26H,1-6H3/b24-13+.
What are the key properties of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol?
2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol has a molecular weight of 381.54 g/mol, XLogP of 6.66, 2 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-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 135975994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).