ChemDB: Chemical Search
Download
Chemical ID: 4835330
Chemical ID:
4835330
Name [?]:
5-[(4-allyloxyphenyl)methylene]-3-(2,3-dimethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3ccc(cc3)OCC=C)SC2=S
InChi [?]:
InChI=1/C21H19NO2S2/c1-4-12-24-17-10-8-16(9-11-17)13-19-20(23)22(21(25)26-19)18-7-5-6-14(2)15(18)3/h4-11,13H,1,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:23,1,8,22,4,3,5,15,19,16,18,21,13,2,7,14,17,6,12,10,25,9,11,20,26,24/E:(8,9)(10,11)/rA:26nCCCCCCCCNCOCCCCCCCCOCCCSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6787 |
Area: | 590.022 |
Solvation: | -3.07182 |
Coulombic: | -28.9928 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.91 |
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 |
---|