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Chemical ID: 4379092
Chemical ID:
4379092
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-3-[(4-fluorophenyl)methyl]thiazolidine-2,4-dione
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N(C(=O)S2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C20H18FNO4S/c1-3-26-16-9-6-14(10-17(16)25-2)11-18-19(23)22(20(24)27-18)12-13-4-7-15(21)8-5-13/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,22,26,6,23,25,5,8,12,20,21,7,24,4,9,13,14,17,27,16,15,18,10,3,19/E:(4,5)(7,8)/rA:27nCCOCCCCCCOCCCCONCOSCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18FNO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.1053 |
Area: | 579.684 |
Solvation: | -6.38681 |
Coulombic: | -46.8766 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.426 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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