Chemical ID: 4831319

C=CCOc1ccc(cc1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
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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Descriptor Annotations

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