Chemical ID: 4185705

COc1ccc(cc1O)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(F)(F)F
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

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