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Chemical ID: 6877554
Chemical ID:
6877554
Name [?]:
3-(4-ethoxyphenyl)-N-[4-(4-fluorophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H17FN2O2S/c1-2-25-17-10-3-14(4-11-17)5-12-19(24)23-20-22-18(13-26-20)15-6-8-16(21)9-7-15/h3-13H,2H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,10,21,25,22,24,5,9,11,18,7,20,23,4,17,12,15,26,16,14,13,3,19/E:(3,4)(6,7)(8,9)(10,11)/rA:26nCCOCCCCCCCCCONCNCCSCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17FN2O2S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57131 |
Area: | 575.931 |
Solvation: | -4.82696 |
Coulombic: | -38.9572 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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