ChemDB: Chemical Search
Download
Chemical ID: 6455715
Chemical ID:
6455715
Name [?]:
5-[(4-allyloxyphenyl)methylene]-3-(m-tolyl)-2-(m-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1)N=C2N(C(=O)C(=Cc3ccc(cc3)OCC=C)S2)c4cccc(c4)C
InChi [?]:
InChI=1/C27H24N2O2S/c1-4-15-31-24-13-11-21(12-14-24)18-25-26(30)29(23-10-6-8-20(3)17-23)27(32-25)28-22-9-5-7-19(2)16-22/h4-14,16-18H,1,15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:24,1,32,23,4,28,3,29,5,27,16,20,17,19,22,7,31,14,2,30,15,6,26,18,13,11,9,8,10,12,21,25/E:(11,12)(13,14)/rA:32nCCCCCCCNCNCOCCCCCCCCOCCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s9s13;s10;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3738 |
Area: | 634.086 |
Solvation: | -3.47832 |
Coulombic: | -35.3259 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 440.558 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.2 |
LogP (Chemaxon): | 7.7 |
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 |
---|