ChemDB: Chemical Search
Download
Chemical ID: 6198788
Chemical ID:
6198788
Name [?]:
3-[2-(4-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]-5-fluoro-indolin-2-one
SMILES [?]:
c1cc(ccc1N=C2NC(=O)C(=C3c4cc(ccc4NC3=O)F)S2)Br
InChi [?]:
InChI=1/C17H9BrFN3O2S/c18-8-1-4-10(5-2-8)20-17-22-16(24)14(25-17)13-11-7-9(19)3-6-12(11)21-15(13)23/h1-7H,(H,21,23)(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:2,4,17,1,5,18,15,3,16,6,14,19,13,12,21,10,8,25,23,7,20,9,22,11,24/E:(1,2)(4,5)/rA:25nCCCCCCNCNCOCCCCCCCCNCOFSBr/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s13s20;d21;s16;s8s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H9BrFN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87718 |
Area: | 532.475 |
Solvation: | -3.43469 |
Coulombic: | -51.9135 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 2 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 418.241 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 4.16 |
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 |
---|