2,5-bis((2,4-dichlorophenoxy)methyl)-7H-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-7-thione

ID: ALA2288976

PubChem CID: 76320274

Max Phase: Preclinical

Molecular Formula: C18H10Cl4N4O2S2

Molecular Weight: 520.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1nc(COc2ccc(Cl)cc2Cl)n2nc(COc3ccc(Cl)cc3Cl)sc2n1

Standard InChI:  InChI=1S/C18H10Cl4N4O2S2/c19-9-1-3-13(11(21)5-9)27-7-15-23-17(29)24-18-26(15)25-16(30-18)8-28-14-4-2-10(20)6-12(14)22/h1-6H,7-8H2

Standard InChI Key:  FUEOVYHCFWOZSW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   23.3459  -22.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5752  -23.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7582  -22.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7513  -21.9404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.3039  -23.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.4636  -21.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1657  -20.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1615  -19.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4509  -19.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7432  -19.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7509  -20.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0475  -21.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.4453  -18.7322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6 20  1  0
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 26 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288976

   2,5-Bis[(2,4-dichlorophenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-7-thione

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: 520.25

Molecular Weight (Monoisotopic): 517.8999

AlogP: 6.69

#Rotatable Bonds: 6

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.26

Np Likeness Score: -1.66

References

1. TIWARI N, DWIVEDI B, NIZAMUDDIN.  (1990)  Synthesis of Some 2-Aryloxymethyl-1, 3, 4-thiadiazolo[2, 3-b]-quinazolin-4-ones and 2-Aryloxymethyl-5-substituted-1, 3, 4-thiadiazolo[3, 2-a]-s-triazin-7-thiones as Potential Biocides,  15  (3): [10.1584/jpestics.15.357]

Source

Source(1):

• Scientific Literature