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

ID: ALA2286304

PubChem CID: 13649612

Max Phase: Preclinical

Molecular Formula: C9H18NO4PS

Molecular Weight: 267.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(SCC(C)C)N1CCOC1=O

Standard InChI:  InChI=1S/C9H18NO4PS/c1-4-14-15(12,16-7-8(2)3)10-5-6-13-9(10)11/h8H,4-7H2,1-3H3

Standard InChI Key:  CFCHYYXEFXVKCK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   19.5218   -9.7815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0996  -10.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8499  -10.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399   -9.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9492   -9.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0597  -11.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0777   -9.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5830  -10.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0549  -11.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8393  -11.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4938  -11.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7661   -9.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1920   -8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7466  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0089   -8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8009   -7.6867    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
 12 13  1  0
  6 14  1  0
 13 15  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286304

   3-[Ethoxy(2-methylpropylsulfanyl)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: 267.29

Molecular Weight (Monoisotopic): 267.0694

AlogP: 2.97

#Rotatable Bonds: 6

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: 1.92

CX LogD: 1.92

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.45

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