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Common name


dicloromezotiaz

Formula


C19H12Cl3N3O2S

CAS


1263629-39-5

IUPAC name


1-[(2-chloro-5-thiazolyl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidinium inner salt

SMILES


Cc1ccc[n+]2c1n(Cc1cnc(Cl)s1)c(=O)c(c1cc(cc(c1)Cl)Cl)c2[O-]

INCHI


InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3

Physicochemical Properties

Molecular weight:

452.741

Molar refractivity:

119.979

Num. bonds:

31

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

205.09

Lipophilicity

ALogP:

1.756

MLogP:

2.56

XLogP:

2.862

Water Solubility

CLogS:

-7.024

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.097

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

13

Num. arom. rings:

4

Num. rings:

4

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

81.67
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.565

QEI:

0.291

Gau:

4.605