2-(2-chlorophenoxy)-1-(5-(4-chlorophenylamino)-2,2-dimethyl-1,3,4-thiadiazol-3(2H)-yl)ethanone

ID: ALA2288305

Chembl Id: CHEMBL2288305

PubChem CID: 136245231

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O2S

Molecular Weight: 410.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)SC(Nc2ccc(Cl)cc2)=NN1C(=O)COc1ccccc1Cl

Standard InChI:  InChI=1S/C18H17Cl2N3O2S/c1-18(2)23(16(24)11-25-15-6-4-3-5-14(15)20)22-17(26-18)21-13-9-7-12(19)8-10-13/h3-10H,11H2,1-2H3,(H,21,22)

Standard InChI Key:  RRBWOYVAGZLRKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288305

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 410.33

Molecular Weight (Monoisotopic): 409.0419

AlogP: 5.07

#Rotatable Bonds: 4

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.61

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.43

References

1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN.  (1994)  Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives,  19  (4): [10.1584/jpestics.19.4_305]

Source

Source(1):

• Scientific Literature