ChemDB: Chemical Search
Download
Chemical ID: 4109326
Chemical ID:
4109326
Name [?]:
1-hexyl-3-(4-oxo-3-phenyl-2-thioxo-thiazolidin-5-ylidene)-indolin-2-one
SMILES [?]:
CCCCCCN1c2ccccc2C(=C3C(=O)N(C(=S)S3)c4ccccc4)C1=O
InChi [?]:
InChI=1/C23H22N2O2S2/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(21(24)26)20-22(27)25(23(28)29-20)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,25,24,26,11,10,5,23,27,12,9,6,22,13,8,14,15,28,16,19,7,18,29,17,20,21/E:(6,7)(11,12)/rA:29nCCCCCCNCCCCCCCCCONCSSCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s7s14;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0742 |
Area: | 646.104 |
Solvation: | -2.07844 |
Coulombic: | -37.8953 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.14 |
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 |
---|