Chemical ID: 4823891

CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3ccccc3C(F)(F)F
Chemical ID:
4823891
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-[2-(trifluoromethyl)phenyl]amino-thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C20H17F3N2O3S/c1-3-28-15-9-8-12(10-16(15)27-2)11-17-18(26)25-19(29-17)24-14-7-5-4-6-13(14)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,11,2,23,22,24,21,6,5,8,12,7,25,20,4,9,13,14,17,26,27,28,29,19,16,15,10,3,18/E:(21,22,23)/rA:29nCCOCCCCCCOCCCCONCSNCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17F3N2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.31422
Area:602.806
Solvation:-5.75593
Coulombic:-62.3169
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:422.422
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.26
LogP (Chemaxon):4.92

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