3-(2-Chloro-5-thiazolylmethyl)-2-cyanoiminothiazolidine

ID: ALA2269821

Cas Number: 111988-51-3

PubChem CID: 9816606

Max Phase: Preclinical

Molecular Formula: C8H7ClN4S2

Molecular Weight: 258.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C/N=C1\SCCN1Cc1cnc(Cl)s1

Standard InChI:  InChI=1S/C8H7ClN4S2/c9-7-11-3-6(15-7)4-13-1-2-14-8(13)12-5-10/h3H,1-2,4H2/b12-8-

Standard InChI Key:  RUXHRNZZERQELK-WQLSENKSSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   37.2482  -16.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0654  -16.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3198  -15.4351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.6568  -14.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9981  -15.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6556  -14.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1869  -15.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6995  -15.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8868  -15.9889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.6259  -16.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2819  -17.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9480  -16.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8461  -17.0075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.3626  -13.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0680  -13.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
  6 14  1  0
 14 15  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269821

   Cyanamide, [3-[(2-chloro-5-thiazolyl)methyl]-2-thiazolidinylidene]-

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: 258.76

Molecular Weight (Monoisotopic): 257.9801

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 52.28

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.43

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -1.82

References

1. Zhang A, Kayser H, Maienfisch P, Casida JE..  (2000)  Insect nicotinic acetylcholine receptor: conserved neonicotinoid specificity of [(3)H]imidacloprid binding site.,  75  (3): [PMID:10936213] [10.1046/j.1471-4159.2000.751294.x]

Source

Source(1):

• Scientific Literature