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Chemical ID: 6877580
Chemical ID:
6877580
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-(4-propoxyphenyl)-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H18Cl2N2O2S/c1-2-11-27-16-7-3-14(4-8-16)5-10-20(26)25-21-24-19(13-28-21)17-9-6-15(22)12-18(17)23/h3-10,12-13H,2,11H2,1H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,7,9,11,23,6,10,22,12,3,25,19,8,24,5,21,26,18,13,16,28,27,17,15,14,4,20/E:(3,4)(7,8)/rA:28nCCCOCCCCCCCCCONCNCCSCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18Cl2N2O2S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1366 |
Area: | 648.403 |
Solvation: | -4.0735 |
Coulombic: | -36.2205 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 6.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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