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Chemical ID: 4823891
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
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Experimental Annotations
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Descriptor Annotations
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