2-(4-methoxyphenyl)benzo[d]thiazol-6-ol

ID: ALA4557856

Chembl Id: CHEMBL4557856

PubChem CID: 85946432

Max Phase: Preclinical

Molecular Formula: C14H11NO2S

Molecular Weight: 257.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3ccc(O)cc3s2)cc1

Standard InChI:  InChI=1S/C14H11NO2S/c1-17-11-5-2-9(3-6-11)14-15-12-7-4-10(16)8-13(12)18-14/h2-8,16H,1H3

Standard InChI Key:  CSESBSPSYYLYMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4557856

   2-(4-Methoxyphenyl)-1,3-benzothiazol-6-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.31

Molecular Weight (Monoisotopic): 257.0510

AlogP: 3.68

#Rotatable Bonds: 2

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 2.35

CX LogP: 3.68

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.23

References

1.  (2013)  In vivo imaging of sulfotransferases, 

Source

Source(1):

• Patent Bioactivity Data