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

ID: ALA2289070

PubChem CID: 76323917

Max Phase: Preclinical

Molecular Formula: C22H22N2O2S

Molecular Weight: 378.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C1=C(C)CN(C(C)(C)c2nc3ccccc3s2)C1=O

Standard InChI:  InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)19(14)15-9-5-7-11-17(15)26-4)22(2,3)21-23-16-10-6-8-12-18(16)27-21/h5-12H,13H2,1-4H3

Standard InChI Key:  IZJWQGISAGPNLP-UHFFFAOYSA-N

Molfile:  

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   18.3166  -10.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8440  -11.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5652  -11.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7250   -8.7442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7909   -7.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0906   -7.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3731   -7.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8861   -9.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558  -12.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640  -13.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2289070

   1-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-(2-methoxyphenyl)-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: 378.50

Molecular Weight (Monoisotopic): 378.1402

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.80

CX Basic pKa: 1.46

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.65

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