Chemical ID: 5558288

CCOC(=O)COc1ccc(cc1C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Br
Chemical ID:
5558288
Name [?]:
ethyl 2-[4-bromo-2-[[2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1C=C2C(=O)NC(=Nc3ccc(cc3)F)S2)Br
InChi [?]:
InChI=1/C20H16BrFN2O4S/c1-2-27-18(25)11-28-16-8-3-13(21)9-12(16)10-17-19(26)24-20(29-17)23-15-6-4-14(22)5-7-15/h3-10H,2,11H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,10,23,25,22,26,9,12,14,6,13,11,24,21,8,15,4,16,19,29,27,20,18,5,17,3,7,28/E:(4,5)(6,7)/rA:29nCCOCOCOCCCCCCCCCONCNCCCCCCFSBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16BrFN2O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0208
Area:648.435
Solvation:-5.19007
Coulombic:-58.4142
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:479.321
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.09
LogP (Chemaxon):4.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue