2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol

C14H11N3O2S — CID 136601880

IUPAC2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11N3O2S/c18-10-5-6-12(19)9(7-10)8-15-17-14-16-11-3-1-2-4-13(11)20-14/h1-8,18-19H,(H,16,17)/b15-8+
InChIKeyHOFBQZUCMJCWAR-OVCLIPMQSA-N
MW285.33 g/mol
LogP3.15
Rot. Bonds3

About 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol

2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol (PubChem CID 136601880) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
PubChem CID136601880
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11N3O2S/c18-10-5-6-12(19)9(7-10)8-15-17-14-16-11-3-1-2-4-13(11)20-14/h1-8,18-19H,(H,16,17)/b15-8+
InChIKeyHOFBQZUCMJCWAR-OVCLIPMQSA-N
XLogP3.15
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
CID 137059830
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
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
CID 5268843
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol (CID 136601880) is 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol is Oc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol?
The InChIKey is HOFBQZUCMJCWAR-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-10-5-6-12(19)9(7-10)8-15-17-14-16-11-3-1-2-4-13(11)20-14/h1-8,18-19H,(H,16,17)/b15-8+.
What are the key properties of 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol?
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol has a molecular weight of 285.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol is sourced from PubChem (CID 136601880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).