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Chemical ID: 4420196
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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