ChemDB: Chemical Search
Download
Chemical ID: 4856375
Chemical ID:
4856375
Name [?]:
2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1C)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-12-7-6-8-15(13(12)2)22-21-23-20(24)18(28-21)11-14-9-16(25-3)19(27-5)17(10-14)26-4/h6-11H,1-5H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,23,27,25,4,3,5,21,17,15,2,7,16,6,20,18,14,19,12,10,9,11,13,22,26,24,28/E:(3,4)(9,10)(16,17)(25,26)/rA:28nCCCCCCCCNCNCOCCCCCCCCOCOCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86676 |
Area: | 608.45 |
Solvation: | -6.3445 |
Coulombic: | -50.1719 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.1 |
LogP (Chemaxon): | 4.53 |
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 |
---|