Chemical ID: 7140175

COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
Chemical ID:
7140175
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2
InChi [?]:
InChI=1/C19H15F3N2O3S/c1-26-14-7-6-11(8-15(14)27-2)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:1,10,20,21,19,5,4,7,11,23,6,22,18,3,8,12,13,16,24,25,26,27,17,15,14,2,9,28/E:(20,21,22)/rA:28nCOCCCCCCOCCCCONCNCCCCCCCFFFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15F3N2O3S
All Atoms:43
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.33277
Area:583.919
Solvation:-6.26519
Coulombic:-60.8359
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:3.58
LogP (Chemaxon):4.73

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Descriptor Annotations

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