ChemDB: Chemical Search
Download
Chemical ID: 7182580
Chemical ID:
7182580
Name [?]:
2-benzothiazol-2-yl-4-[1-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)ethylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILES [?]:
CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CC[NH+](CC4)C
InChi [?]:
InChI=1/C18H18F3N5OS/c1-11(25-9-7-24(2)8-10-25)14-15(18(19,20)21)23-26(16(14)27)17-22-12-5-3-4-6-13(12)28-17/h3-6H,7-10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,28,13,14,12,15,24,26,23,27,2,11,16,3,4,7,9,18,19,20,21,10,5,25,22,6,8,17/E:(7,8)(9,10)(19,20,21)/rA:28nCCCCNNCOCNCCCCCCSCFFFNCCN+CCC/rB:s1;w2;s3;d4;s5;s3s6;d7;s6;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s4;s18;s18;s18;s2;s22;s23;s24;s25;s22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19F3N5OS+ |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.8037 |
Area: | 566.455 |
Solvation: | -32.9651 |
Coulombic: | -18.349 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|