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Chemical ID: 6877560
Chemical ID:
6877560
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-(4-ethoxyphenyl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C20H16Cl2N2O2S/c1-2-26-15-7-3-13(4-8-15)5-10-19(25)24-20-23-18(12-27-20)16-9-6-14(21)11-17(16)22/h3-12H,2H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,10,22,5,9,21,11,24,18,7,23,4,20,25,17,12,15,27,26,16,14,13,3,19/E:(3,4)(7,8)/rA:27nCCOCCCCCCCCCONCNCCSCCCCCCClCl/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;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16Cl2N2O2S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4372 |
Area: | 621.683 |
Solvation: | -4.10487 |
Coulombic: | -35.7458 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.325 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.68 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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