Chemical ID: 7182580

CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CC[NH+](CC4)C
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

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Descriptor Annotations

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