Chemical ID: 4885977

COc1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OC
Chemical ID:
4885977
Name [?]:
5-[(2,5-dimethoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OC
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-26-14-6-7-15(27-2)11(8-14)9-16-17(25)24-18(28-16)23-13-5-3-4-12(10-13)19(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,18,19,17,4,5,8,9,21,7,20,16,3,6,10,11,14,22,23,24,25,15,13,12,2,27,26/E:(20,21,22)/rA:28nCOCCCCCCCCCONCNCCCCCCCFFFSOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s10s14;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15F3N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.2049
Area:582.654
Solvation:-5.36144
Coulombic:-60.8844
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:408.395
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.85
LogP (Chemaxon):4.73

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Descriptor Annotations

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