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Chemical ID: 6877592
Chemical ID:
6877592
Name [?]:
3-(4-fluorophenyl)-N-[4-(4-propoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)F
InChi [?]:
InChI=1/C21H19FN2O2S/c1-2-13-26-18-10-6-16(7-11-18)19-14-27-21(23-19)24-20(25)12-5-15-3-8-17(22)9-4-15/h3-12,14H,2,13H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,22,26,20,7,9,23,25,6,10,19,3,12,21,8,24,5,11,17,14,27,15,16,18,4,13/E:(3,4)(6,7)(8,9)(10,11)/rA:27nCCCOCCCCCCCCSCNNCOCCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s14;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN2O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3171 |
Area: | 601.525 |
Solvation: | -4.721 |
Coulombic: | -39.6056 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.96 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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