ChemDB: Chemical Search
Download
Chemical ID: 6455802
Chemical ID:
6455802
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)OC)OC)S2)c4ccc(cc4)CC
InChi [?]:
InChI=1/C28H28N2O3S/c1-5-19-7-12-22(13-8-19)29-28-30(23-14-9-20(6-2)10-15-23)27(31)26(34-28)18-21-11-16-24(32-3)25(17-21)33-4/h7-18H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,25,23,2,33,4,8,29,31,17,5,7,28,32,18,21,15,3,30,16,6,27,19,20,14,12,10,9,11,13,24,22,26/E:(7,8)(9,10)(12,13)(14,15)/rA:34nCCCCCCCCNCNCOCCCCCCCCOCOCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s10s14;s11;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0288 |
Area: | 660.208 |
Solvation: | -5.47641 |
Coulombic: | -40.335 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.6 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.16 |
LogP (Chemaxon): | 7.5 |
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 |
---|