ChemDB: Chemical Search
Download
Chemical ID: 5540304
Chemical ID:
5540304
Name [?]:
5-[(3-ethoxyphenyl)methylene]-3-ethyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2cccc(c2)OCC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C20H20N2O2S/c1-3-22-19(23)18(14-15-9-8-12-17(13-15)24-4-2)25-20(22)21-16-10-6-5-7-11-16/h5-14H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,23,22,24,10,9,21,25,11,13,7,8,20,12,6,4,18,19,3,5,14,17/E:(6,7)(10,11)/rA:25nCCNCOCCCCCCCCOCCSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6973 |
Area: | 547.775 |
Solvation: | -2.99708 |
Coulombic: | -33.6351 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.99 |
LogP (Chemaxon): | 5.03 |
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 |
---|