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

C14H10N2OS — CID 135458943

IUPAC4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol
SMILESOc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H10N2OS/c17-11-7-5-10(6-8-11)9-15-14-16-12-3-1-2-4-13(12)18-14/h1-9,17H/b15-9+
InChIKeyQUOYEPXINAMZHB-OQLLNIDSSA-N
MW254.31 g/mol
LogP3.75
Rot. Bonds2

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

4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol (PubChem CID 135458943) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol.

Molecular Properties

Compound Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol
PubChem CID135458943
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol
SMILESOc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H10N2OS/c17-11-7-5-10(6-8-11)9-15-14-16-12-3-1-2-4-13(12)18-14/h1-9,17H/b15-9+
InChIKeyQUOYEPXINAMZHB-OQLLNIDSSA-N
XLogP3.75
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol?
The IUPAC name of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol (CID 135458943) is 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol.
What is the SMILES notation for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol?
The canonical SMILES for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol is Oc1ccc(/C=N/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol?
The InChIKey is QUOYEPXINAMZHB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-11-7-5-10(6-8-11)9-15-14-16-12-3-1-2-4-13(12)18-14/h1-9,17H/b15-9+.
What are the key properties of 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol?
4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol has a molecular weight of 254.31 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol is sourced from PubChem (CID 135458943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).