4-methyl-N-(4-methylthiazol-2-yl)-1,2,3-thiadiazole-5-carboxamide

ID: ALA2252684

Cas Number: 920113-40-2

PubChem CID: 20719818

Max Phase: Preclinical

Molecular Formula: C8H8N4OS2

Molecular Weight: 240.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)c2snnc2C)n1

Standard InChI:  InChI=1S/C8H8N4OS2/c1-4-3-14-8(9-4)10-7(13)6-5(2)11-12-15-6/h3H,1-2H3,(H,9,10,13)

Standard InChI Key:  REWCSQRVNPOJCN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.0860  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -9.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -9.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860  -11.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -8.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -8.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -9.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270  -10.1081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913  -10.9984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907  -11.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993  -10.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -9.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120  -10.3751    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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  5 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252684

   4-methyl-N-[(2E)-4-methyl-1,3-thiazol-2(3H)-ylidene]-1,2,3-thiadiazole-5-carboxamide

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: 240.31

Molecular Weight (Monoisotopic): 240.0140

AlogP: 1.86

#Rotatable Bonds: 2

Polar Surface Area: 67.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: ┄

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.87

Np Likeness Score: -3.51

References

1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N..  (2009)  Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance.,  57  (10): [PMID:21314199] [10.1021/jf8031364]

Source

Source(1):

• Scientific Literature