Chemical ID: 4420196

COc1ccc(c(c1)C=C2C(=O)NC(=S)S2)OCCOc3cccc(c3)C(F)(F)F
Chemical ID:
4420196
Name [?]:
5-[[5-methoxy-2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]phenyl]methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)NC(=S)S2)OCCOc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H16F3NO4S2/c1-26-14-5-6-16(12(9-14)10-17-18(25)24-19(29)30-17)28-8-7-27-15-4-2-3-13(11-15)20(21,22)23/h2-6,9-11H,7-8H2,1H3,(H,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,23,24,22,4,5,19,18,8,9,26,7,25,3,21,6,10,11,14,27,28,29,30,13,12,2,20,17,15,16/E:(21,22,23)/rA:30nCOCCCCCCCCCONCSSOCCOCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s10s14;s6;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16F3NO4S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.53474
Area:651.617
Solvation:-6.75568
Coulombic:-62.8132
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:455.473
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.9
LogP (Chemaxon):4.55

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