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Chemical ID: 4831319
Chemical ID:
4831319
Name [?]:
5-[(4-allyloxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
C=CCOc1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
InChi [?]:
InChI=1/C20H15F3N2O2S/c1-2-10-27-16-8-6-13(7-9-16)11-17-18(26)25-19(28-17)24-15-5-3-4-14(12-15)20(21,22)23/h2-9,11-12H,1,10H2,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,20,21,19,7,9,6,10,3,11,23,8,22,18,5,12,13,16,24,25,26,27,17,15,14,4,28/E:(6,7)(8,9)(21,22,23)/rA:28nCCCOCCCCCCCCCONCNCCCCCCCFFFS/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F3N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9381 |
Area: | 598.18 |
Solvation: | -4.01645 |
Coulombic: | -56.5874 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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