5-tert-butyl-3-[2,4-dichloro-5-(2-propynyloxy)phenyl]-1,3,4-thiadiazol-2(3H)-one

ID: ALA2270643

Chembl Id: CHEMBL2270643

PubChem CID: 15515023

Max Phase: Preclinical

Molecular Formula: C15H14Cl2N2O2S

Molecular Weight: 357.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOc1cc(-n2nc(C(C)(C)C)sc2=O)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H14Cl2N2O2S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3

Standard InChI Key:  NJZXYZBBMXJJCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270643

   5-Tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-thiadiazol-2-one

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: 357.26

Molecular Weight (Monoisotopic): 356.0153

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.59

References

1. Dayan FE, Meazza G, Bettarini F, Signorini E, Piccardi P, Romagni JG, Duke SO..  (2001)  Synthesis, herbicidal activity, and mode of action of IR 5790.,  49  (5): [PMID:11368593] [10.1021/jf001393o]

Source

Source(1):

• Scientific Literature