5-(4-Bromophenylimino)-3,4-trimethylene-1,3,4-thiadiazolidin-2-one

ID: ALA2289027

PubChem CID: 76334738

Max Phase: Preclinical

Molecular Formula: C11H10BrN3OS

Molecular Weight: 312.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1s/c(=N\c2ccc(Br)cc2)n2n1CCC2

Standard InChI:  InChI=1S/C11H10BrN3OS/c12-8-2-4-9(5-3-8)13-10-14-6-1-7-15(14)11(16)17-10/h2-5H,1,6-7H2/b13-10-

Standard InChI Key:  XAEKAAGPEJEPDK-RAXLEYEMSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   15.6857   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1659   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9410   -3.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9383   -3.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7181   -4.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1932   -3.4657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7165   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9688   -4.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9660   -2.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7646   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3140   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077   -2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3621   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8125   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0165   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1687   -1.3255    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  6  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289027

   1-(4-bromophenyl)imino-6,7-dihydro-5H-pyrazolo[1,2-c][1,3,4]thiadiazol-3-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: 312.19

Molecular Weight (Monoisotopic): 310.9728

AlogP: 2.11

#Rotatable Bonds: 1

Polar Surface Area: 39.29

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.69

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.23

References

1. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1996)  Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines,  21  (2): [10.1584/jpestics.21.187]

Source

Source(1):

• Scientific Literature