ChemDB: Chemical Search
Download
Chemical ID: 5745653
Chemical ID:
5745653
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazol-4-ol
SMILES [?]:
COc1ccc(c(c1)C=C2C(=NC(=Nc3ccccc3C(F)(F)F)S2)O)OC
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-26-12-7-8-15(27-2)11(9-12)10-16-17(25)24-18(28-16)23-14-6-4-3-5-13(14)19(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,18,17,19,16,4,5,8,9,7,3,20,15,6,10,11,13,21,22,23,24,14,12,26,2,27,25/E:(20,21,22)/rA:28nCOCCCCCCCCCNCNCCCCCCCFFFSOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;s21;s21;s10s13;s11;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3418 |
Area: | 576.204 |
Solvation: | -5.06331 |
Coulombic: | -63.4556 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.15 |
LogP (Chemaxon): | 5.42 |
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 |
---|