(6-Chloro-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-imidazo[2,1-b]thiazol-5-yl)-morpholin-4-yl-methanone

ID: ALA2289765

PubChem CID: 76316615

Max Phase: Preclinical

Molecular Formula: C10H12ClN3O4S

Molecular Weight: 305.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1c(Cl)nc2n1CCS2(=O)=O)N1CCOCC1

Standard InChI:  InChI=1S/C10H12ClN3O4S/c11-8-7(9(15)13-1-4-18-5-2-13)14-3-6-19(16,17)10(14)12-8/h1-6H2

Standard InChI Key:  AZXXRGHQJCQXKN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.1114  -16.0744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773  -16.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407  -16.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753  -14.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638  -15.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393  -15.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982  -15.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657  -16.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811  -15.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321  -14.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972  -15.5578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0231  -14.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299  -13.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073  -13.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441  -14.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477  -14.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4428  -13.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279  -13.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1179  -13.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  1  7  1  0
  6  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289765

   (6-Chloro-1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)-morpholin-4-ylmethanone

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: 305.74

Molecular Weight (Monoisotopic): 305.0237

AlogP: -0.20

#Rotatable Bonds: 1

Polar Surface Area: 81.50

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.56

References

1. Andreani A, Rambaldi M, Locatelli A..  (1995)  Synthesis and fungicide activity of 2,3-dihydroimidazo [2,1-b]thiazole-5-carboxamides.,  70  (4): [PMID:8765698] [10.1016/0031-6865(95)00038-0]

Source

Source(1):

• Scientific Literature