Responsive image

Common name


metsulfovax

Formula


C12H12N2OS

CAS


21452-18-6

IUPAC name


2,4-dimethyl-N-phenyl-5-thiazolecarboxamide

SMILES


Cc1c(C(=Nc2ccccc2)O)sc(C)n1

INCHI


InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)

Physicochemical Properties

Molecular weight:

232.067

Molar refractivity:

71.848

Num. bonds:

17

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

49.04

Lipophilicity

ALogP:

0.971

MLogP:

2.34

XLogP:

0.929

Water Solubility

CLogS:

-3.354

Geometric

PPSA-1:

410.121

PNSA-1:

206.035

RPCS:

4.259

RNCS:

4.374

THSA:

546.753

TPSA:

69.403

RHSA:

0.887

RPSA:

0.113

Electrostatic

RPCG:

0.217

RNCG:

0.244

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.176

AgroPAD

Photostability

Num. arom. bonds:

14

Num. arom. atoms:

13

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

73.99
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.852

QEF:

0.652

Gau:

5.88354