ethyl 2-oxo-4-(trifluoromethyl)-2,3-dihydrothiazole-5-carboxylate

ID: ALA5269455

Chembl Id: CHEMBL5269455

Max Phase: Preclinical

Molecular Formula: C7H6F3NO3S

Molecular Weight: 241.19

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F

Standard InChI:  InChI=1S/C7H6F3NO3S/c1-2-14-5(12)3-4(7(8,9)10)11-6(13)15-3/h2H2,1H3,(H,11,13)

Standard InChI Key:  CTGOETARURNCLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269455

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 241.19

Molecular Weight (Monoisotopic): 241.0020

AlogP: 1.63

#Rotatable Bonds: 2

Polar Surface Area: 59.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 1.61

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -1.01

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature