ChemDB: Chemical Search
Download
Chemical ID: 4376968
Chemical ID:
4376968
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-3-(3-chlorophenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccc(cc1Br)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C17H11BrClNO3S/c1-23-14-6-5-10(7-13(14)18)8-15-16(21)20(17(22)24-15)12-4-2-3-11(19)9-12/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,5,4,7,10,23,6,22,18,8,3,11,12,15,9,24,14,13,16,2,17/rA:24nCOCCCCCCBrCCCONCOSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrClNO3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1639 |
Area: | 554.907 |
Solvation: | -3.70881 |
Coulombic: | -36.2435 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 424.697 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.81 |
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 |
---|