4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol

C22H27N3OS — CID 5268843

IUPAC4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C=NNc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3OS/c1-21(2,3)15-11-14(12-16(19(15)26)22(4,5)6)13-23-25-20-24-17-9-7-8-10-18(17)27-20/h7-13,26H,1-6H3,(H,24,25)
InChIKeyZMGGMOYACNGKQH-UHFFFAOYSA-N
MW381.55 g/mol
LogP6.04
Rot. Bonds3

About 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol (PubChem CID 5268843) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
PubChem CID5268843
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C=NNc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27N3OS/c1-21(2,3)15-11-14(12-16(19(15)26)22(4,5)6)13-23-25-20-24-17-9-7-8-10-18(17)27-20/h7-13,26H,1-6H3,(H,24,25)
InChIKeyZMGGMOYACNGKQH-UHFFFAOYSA-N
XLogP6.04
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
CID 5047427
2,6-ditert-butyl-4-[(Z)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 136690371
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol (CID 5268843) is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(C=NNc2nc3ccccc3s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
The InChIKey is ZMGGMOYACNGKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-21(2,3)15-11-14(12-16(19(15)26)22(4,5)6)13-23-25-20-24-17-9-7-8-10-18(17)27-20/h7-13,26H,1-6H3,(H,24,25).
What are the key properties of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol?
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol has a molecular weight of 381.55 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 5268843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).