ChemDB: Chemical Search
Download
Chemical ID: 4320719
Chemical ID:
4320719
Name [?]:
2-benzothiazol-2-yl-4-(1-pyrrolidin-1-ylethylidene)-5-(trifluoromethyl)pyrazol-3-one
SMILES [?]:
CC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)N4CCCC4
InChi [?]:
InChI=1/C17H15F3N4OS/c1-10(23-8-4-5-9-23)13-14(17(18,19)20)22-24(15(13)25)16-21-11-6-2-3-7-12(11)26-16/h2-3,6-7H,4-5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,24,25,12,15,23,26,2,11,16,3,4,7,9,18,19,20,21,10,5,22,6,8,17/E:(4,5)(8,9)(18,19,20)/rA:26nCCCCNNCOCNCCCCCCSCFFFNCCCC/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;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15F3N4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.612 |
Area: | 528.617 |
Solvation: | -2.60347 |
Coulombic: | -47.5848 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.19 |
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 |
---|