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Common name


oxathiapiprolin

Formula


C24H22F5N5O2S

CAS


1003318-67-9

IUPAC name


1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl]-2-thiazolyl]-1-piperidinyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone

SMILES


Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NOC(C1)c1c(cccc1F)F

INCHI


InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3

Physicochemical Properties

Molecular weight:

539.141

Molar refractivity:

74.127

Num. bonds:

41

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

37

Num. nitrogen atom:

5

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

349.13

Lipophilicity

ALogP:

0.71

MLogP:

2.67

XLogP:

5.992

Water Solubility

CLogS:

-6.412

Geometric

PPSA-1:

611.851

PNSA-1:

391.863

RPCS:

2.395

RNCS:

2.738

THSA:

846.746

TPSA:

156.969

RHSA:

0.844

RPSA:

0.156

Electrostatic

RPCG:

0.145

RNCG:

0.099

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.171

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

18

Num. arom. rings:

0

Num. rings:

5

Topological

topoRadius:

10

topoDiameter:

20

TopoPSA:

100.51
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.897

QEF:

0.322

Gau:

6.46538