ChemDB: Chemical Search
Download
Chemical ID: 4885977
Chemical ID:
4885977
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OC
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-26-14-6-7-15(27-2)11(8-14)9-16-17(25)24-18(28-16)23-13-5-3-4-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,18,19,17,4,5,8,9,21,7,20,16,3,6,10,11,14,22,23,24,25,15,13,12,2,27,26/E:(20,21,22)/rA:28nCOCCCCCCCCCONCNCCCCCCCFFFSOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s10s14;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2049 |
Area: | 582.654 |
Solvation: | -5.36144 |
Coulombic: | -60.8844 |
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: | 3.85 |
LogP (Chemaxon): | 4.73 |
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 |
---|