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Chemical ID: 4845342
Chemical ID:
4845342
Name [?]:
5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3C(F)(F)F)S2
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-2-27-15-9-11(7-8-14(15)25)10-16-17(26)24-18(28-16)23-13-6-4-3-5-12(13)19(20,21)22/h3-10,25H,2H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,19,7,8,5,11,6,23,18,9,4,12,13,16,24,25,26,27,17,15,10,14,3,28/E:(20,21,22)/rA:28nCCOCCCCCCOCCCONCNCCCCCCCFFFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;s24;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30015 |
Area: | 582.66 |
Solvation: | -5.26636 |
Coulombic: | -70.3741 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.395 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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