ChemDB: Chemical Search
Download
Chemical ID: 7010416
Chemical ID:
7010416
Name [?]:
3-allyl-5-[(4-diethylaminophenyl)methylene]-2-(3-hydroxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=O)N(C(=Nc3cccc(c3)O)S2)CC=C
InChi [?]:
InChI=1/C23H25N3O2S/c1-4-14-26-22(28)21(29-23(26)24-18-8-7-9-20(27)16-18)15-17-10-12-19(13-11-17)25(5-2)6-3/h4,7-13,15-16,27H,1,5-6,14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:29,1,5,28,2,4,21,20,22,8,10,7,11,27,12,24,9,19,6,23,13,14,17,18,3,16,25,15,26/E:(2,3)(5,6)(10,11)(12,13)/rA:29nCCNCCCCCCCCCCCONCNCCCCCCOSCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s13s17;s16;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 54 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.371 |
Area: | 625.688 |
Solvation: | -3.27122 |
Coulombic: | -48.9162 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.5 |
LogP (Chemaxon): | 6.0 |
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 |
---|