1-(2-(benzo[d]thiazol-2-yl)propan-2-yl)-3-(4-fluorophenyl)-4-methyl-1H-pyrrol-2(5H)-one

ID: ALA2289073

PubChem CID: 76313040

Max Phase: Preclinical

Molecular Formula: C21H19FN2OS

Molecular Weight: 366.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(c2ccc(F)cc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1

Standard InChI:  InChI=1S/C21H19FN2OS/c1-13-12-24(19(25)18(13)14-8-10-15(22)11-9-14)21(2,3)20-23-16-6-4-5-7-17(16)26-20/h4-11H,12H2,1-3H3

Standard InChI Key:  MFSFZSVKXMIRIQ-UHFFFAOYSA-N

Molfile:  

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   34.0422   -4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7633   -4.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9232   -1.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.5471   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2426   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9630   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9890   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2888   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5713   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0843   -2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9201   -5.3216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  4  5  2  0
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  9 10  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2289073

   1-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-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: 366.46

Molecular Weight (Monoisotopic): 366.1202

AlogP: 4.99

#Rotatable Bonds: 3

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: 1.46

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.99

References

1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y.  (2000)  Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives,  25  (2): [10.1584/jpestics.25.107]

Source

Source(1):

• Scientific Literature