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Chemical ID: 6860181
Chemical ID:
6860181
Name [?]:
3-(4-ethoxy-3-methoxy-phenyl)-N-(5-methyl-4-phenyl-thiazol-2-yl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1OC)C=CC(=O)Nc2nc(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C22H22N2O3S/c1-4-27-18-12-10-16(14-19(18)26-3)11-13-20(25)23-22-24-21(15(2)28-22)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,11,2,26,25,27,24,28,6,12,5,13,8,20,7,23,4,9,14,19,17,16,18,15,10,3,21/E:(6,7)(8,9)/rA:28nCCOCCCCCCOCCCCONCNCCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s18;d19;s17s20;s20;s19;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57624 |
Area: | 620.088 |
Solvation: | -5.92595 |
Coulombic: | -42.628 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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