O-ethyl S-methyl 2-oxooxazolidin-3-ylphosphonothioate

ID: ALA2286306

PubChem CID: 76327308

Max Phase: Preclinical

Molecular Formula: C6H12NO4PS

Molecular Weight: 225.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(SC)N1CCOC1=O

Standard InChI:  InChI=1S/C6H12NO4PS/c1-3-11-12(9,13-2)7-4-5-10-6(7)8/h3-5H2,1-2H3

Standard InChI Key:  QPOSMMSZZMSTFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   13.0090  -15.7289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5868  -16.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3372  -16.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271  -15.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4364  -15.0290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469  -17.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5649  -15.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702  -16.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421  -17.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266  -17.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811  -17.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534  -15.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2338  -17.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
  2  6  1  0
  7  8  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  2  0
  5 12  1  0
  6 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286306

   3-[Ethoxy(methylsulfanyl)phosphoryl]-1,3-oxazolidin-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: 225.21

Molecular Weight (Monoisotopic): 225.0225

AlogP: 1.95

#Rotatable Bonds: 4

Polar Surface Area: 55.84

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. KOYANAGI T, OKADA H, IMAI O, TOKI T, HAGA T.  (1997)  Synthesis and Pesticidal Activities of N-Phosphinoyl Heterocycles,  22  (3): [10.1584/jpestics.22.187]

Source

Source(1):

• Scientific Literature