ChemDB: Chemical Search
Download
Chemical ID: 4195885
Chemical ID:
4195885
Name [?]:
2-benzothiazol-2-yl-4-(1-ethoxyethylidene)-5-(trifluoromethyl)pyrazol-3-one
SMILES [?]:
CCOC(=C1C(=NN(C1=O)c2nc3ccccc3s2)C(F)(F)F)C
InChi [?]:
InChI=1/C15H12F3N3O2S/c1-3-23-8(2)11-12(15(16,17)18)20-21(13(11)22)14-19-9-6-4-5-7-10(9)24-14/h4-7H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,15,16,14,17,4,13,18,5,6,9,11,20,21,22,23,12,7,8,10,3,19/E:(16,17,18)/rA:24nCCOCCCNNCOCNCCCCCCSCFFFC/rB:s1;s2;s3;w4;s5;d6;s7;s5s8;d9;s8;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s6;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4459 |
Area: | 504.833 |
Solvation: | -3.17493 |
Coulombic: | -48.8343 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.06 |
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 |
---|