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Chemical ID: 6266825
Chemical ID:
6266825
Name [?]:
N-[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]-3,4-dimethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C21H22N2O4S/c1-5-27-16-9-6-14(7-10-16)19-13(2)28-21(22-19)23-20(24)15-8-11-17(25-3)18(12-15)26-4/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,27,25,2,6,8,19,5,9,20,23,11,7,18,4,21,22,10,16,13,14,15,17,26,24,3,12/E:(6,7)(9,10)/rA:28nCCOCCCCCCCCSCNNCOCCCCCCOCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84549 |
Area: | 626.804 |
Solvation: | -6.82461 |
Coulombic: | -48.6734 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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