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

C14H11N3OS — CID 135504340

IUPAC4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H11N3OS/c18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-9,18H,(H,16,17)/b15-9+
InChIKeyIATLBPPKOUZGPP-OQLLNIDSSA-N
MW269.33 g/mol
LogP3.45
Rot. Bonds3

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

4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol (PubChem CID 135504340) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol
PubChem CID135504340
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H11N3OS/c18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-9,18H,(H,16,17)/b15-9+
InChIKeyIATLBPPKOUZGPP-OQLLNIDSSA-N
XLogP3.45
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol (CID 135504340) is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol is Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol?
The InChIKey is IATLBPPKOUZGPP-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-11-7-5-10(6-8-11)9-15-17-14-16-12-3-1-2-4-13(12)19-14/h1-9,18H,(H,16,17)/b15-9+.
What are the key properties of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol?
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol has a molecular weight of 269.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135504340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).