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Chemical ID: 6877523
Chemical ID:
6877523
Name [?]:
3-(4-methoxyphenyl)-N-[4-(4-propoxyphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H22N2O3S/c1-3-14-27-19-11-7-17(8-12-19)20-15-28-22(23-20)24-21(25)13-6-16-4-9-18(26-2)10-5-16/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,22,26,20,7,9,23,25,6,10,19,3,12,21,8,24,5,11,17,14,15,16,18,27,4,13/E:(4,5)(7,8)(9,10)(11,12)/rA:28nCCCOCCCCCCCCSCNNCOCCCCCCCCOC/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4191 |
Area: | 632.638 |
Solvation: | -5.39684 |
Coulombic: | -42.6044 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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