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Chemical ID: 5400413
Chemical ID:
5400413
Name [?]:
2-[4-(p-tolyl)thiazol-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)SCC(=O)Nc3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C21H22N2O4S2/c1-13-5-7-14(8-6-13)16-11-28-21(23-16)29-12-19(24)22-15-9-17(25-2)20(27-4)18(10-15)26-3/h5-11H,12H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,29,27,3,7,4,6,23,19,9,14,2,5,18,8,22,20,15,21,11,17,12,16,24,28,26,10,13/E:(2,3)(5,6)(7,8)(9,10)(17,18)(25,26)/rA:29nCCCCCCCCCSCNSCCONCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41154 |
Area: | 666.351 |
Solvation: | -7.24723 |
Coulombic: | -48.0475 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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