ChemDB: Chemical Search
Download
Chemical ID: 7221946
Chemical ID:
7221946
Name [?]:
3-phenyl-2-phenylimino-5-[(2,3,4-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1OC)OC)C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O4S/c1-29-20-15-14-17(22(30-2)23(20)31-3)16-21-24(28)27(19-12-8-5-9-13-19)25(32-21)26-18-10-6-4-7-11-18/h4-16H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,23,30,22,24,29,31,21,25,28,32,5,4,13,6,20,27,3,14,7,8,15,18,19,17,16,2,11,9,26/E:(6,7)(8,9)(10,11)(12,13)/rA:32nCOCCCCCCOCOCCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s14s18;s17;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9656 |
Area: | 661.56 |
Solvation: | -5.57345 |
Coulombic: | -49.0097 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 5.52 |
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 |
---|