ChemDB: Chemical Search
Download
Chemical ID: 6463763
Chemical ID:
6463763
Name [?]:
5-[(3-bromo-4,5-dimethoxy-phenyl)methylene]-2-(3-chloro-2-methyl-phenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1c(cccc1Cl)N=C2NC(=O)C(=Cc3cc(c(c(c3)Br)OC)OC)S2
InChi [?]:
InChI=1/C19H16BrClN2O3S/c1-10-13(21)5-4-6-14(10)22-19-23-18(24)16(27-19)9-11-7-12(20)17(26-3)15(8-11)25-2/h4-9H,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,24,5,6,4,21,17,15,2,16,20,7,3,18,14,19,12,10,22,8,9,11,13,25,23,27/rA:27nCCCCCCCClNCNCOCCCCCCCCBrOCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;s23;s18;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrClN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.711 |
Area: | 614.128 |
Solvation: | -4.64217 |
Coulombic: | -43.8052 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.765 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 5.62 |
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 |
---|