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Chemical ID: 4185705
Chemical ID:
4185705
Name [?]:
5-[(3-hydroxy-4-methoxy-phenyl)methylene]-2-thioxo-3-[3-(trifluoromethyl)phenyl]-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1O)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H12F3NO3S2/c1-25-14-6-5-10(7-13(14)23)8-15-16(24)22(17(26)27-15)12-4-2-3-11(9-12)18(19,20)21/h2-9,23H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,19,5,4,7,10,23,6,22,18,8,3,11,12,15,24,25,26,27,14,9,13,2,16,17/E:(19,20,21)/rA:27nCOCCCCCCOCCCONCSSCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3NO3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37274 |
Area: | 568.001 |
Solvation: | -4.82728 |
Coulombic: | -60.9219 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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