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Chemical ID: 6860235
Chemical ID:
6860235
Name [?]:
3-(3,4-diethoxyphenyl)-N-(5-methyl-4-phenyl-thiazol-2-yl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1OCC)C=CC(=O)Nc2nc(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C23H24N2O3S/c1-4-27-19-13-11-17(15-20(19)28-5-2)12-14-21(26)24-23-25-22(16(3)29-23)18-9-7-6-8-10-18/h6-15H,4-5H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,23,2,11,27,26,28,25,29,6,13,5,14,8,21,7,24,4,9,15,20,18,17,19,16,3,10,22/E:(7,8)(9,10)/rA:29nCCOCCCCCCOCCCCCONCNCCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s20;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O3S |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3632 |
Area: | 647.655 |
Solvation: | -5.8282 |
Coulombic: | -42.8889 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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