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

C14H11N3O2S — CID 135504341

IUPAC4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C14H11N3O2S/c18-10-6-5-9(12(19)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+
InChIKeyLOJVMPWEUHXTBY-OVCLIPMQSA-N
MW285.33 g/mol
LogP3.15
Rot. Bonds3

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

4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol (PubChem CID 135504341) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
PubChem CID135504341
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C14H11N3O2S/c18-10-6-5-9(12(19)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+
InChIKeyLOJVMPWEUHXTBY-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': '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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol (CID 135504341) is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol?
The InChIKey is LOJVMPWEUHXTBY-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-10-6-5-9(12(19)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 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol?
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-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 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol is sourced from PubChem (CID 135504341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).