4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol

C14H9Br2N3O2S — CID 2848685

IUPAC4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
SMILESOc1c(Br)cc(C=NNc2nc3ccccc3s2)c(O)c1Br
InChIInChI=1S/C14H9Br2N3O2S/c15-8-5-7(12(20)11(16)13(8)21)6-17-19-14-18-9-3-1-2-4-10(9)22-14/h1-6,20-21H,(H,18,19)
InChIKeyFJOXPIUAYXYVCO-UHFFFAOYSA-N
MW443.12 g/mol
LogP4.68
Rot. Bonds3

About 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol

4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol (PubChem CID 2848685) has the molecular formula C14H9Br2N3O2S and a molecular weight of 443.12 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
PubChem CID2848685
Molecular FormulaC14H9Br2N3O2S
Molecular Weight443.12 g/mol
Exact Mass440.88
IUPAC Name4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
SMILESOc1c(Br)cc(C=NNc2nc3ccccc3s2)c(O)c1Br
InChIInChI=1S/C14H9Br2N3O2S/c15-8-5-7(12(20)11(16)13(8)21)6-17-19-14-18-9-3-1-2-4-10(9)22-14/h1-6,20-21H,(H,18,19)
InChIKeyFJOXPIUAYXYVCO-UHFFFAOYSA-N
XLogP4.68
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.12
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
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
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
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
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
CID 137059830

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol (CID 2848685) is 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol is Oc1c(Br)cc(C=NNc2nc3ccccc3s2)c(O)c1Br.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol?
The InChIKey is FJOXPIUAYXYVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N3O2S/c15-8-5-7(12(20)11(16)13(8)21)6-17-19-14-18-9-3-1-2-4-10(9)22-14/h1-6,20-21H,(H,18,19).
What are the key properties of 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol?
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol has a molecular weight of 443.12 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol is sourced from PubChem (CID 2848685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).