ChemDB: Chemical Search
Download
Chemical ID: 5558266
Chemical ID:
5558266
Name [?]:
2-[[2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)COc2ccccc2C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)C#N
InChi [?]:
InChI=1/C24H16FN3O2S/c25-19-9-11-20(12-10-19)27-24-28-23(29)22(31-24)13-16-5-3-4-8-21(16)30-15-18-7-2-1-6-17(18)14-26/h1-13H,15H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:2,1,12,11,13,3,6,10,24,26,23,27,15,30,7,14,4,5,25,22,9,16,17,20,28,31,21,19,18,8,29/E:(9,10)(11,12)/rA:31nCCCCCCCOCCCCCCCCCONCNCCCCCCFSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s16s20;s4;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16FN3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2295 |
Area: | 652.318 |
Solvation: | -4.0785 |
Coulombic: | -45.2454 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.83 |
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 |
---|