Chemical ID: 4449152

c1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OCC(=O)N
Chemical ID:
4449152
Name [?]:
2-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3cccc(c3)C(F)(F)F)S2)OCC(=O)N
InChi [?]:
InChI=1/C19H14F3N3O3S/c20-19(21,22)12-5-3-6-13(9-12)24-18-25-17(27)15(29-18)8-11-4-1-2-7-14(11)28-10-16(23)26/h1-9H,10H2,(H2,23,26)(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,16,6,17,15,3,7,19,26,5,18,14,4,8,27,9,12,20,21,22,23,29,13,11,28,10,25,24/E:(20,21,22)/rA:29nCCCCCCCCCONCNCCCCCCCFFFSOCCON/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s8s12;s4;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14F3N3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.5416
Area:607.942
Solvation:-5.65695
Coulombic:-79.3131
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:421.394
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:2.59
LogP (Chemaxon):3.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue