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Chemical ID: 4249090
Chemical ID:
4249090
Name [?]:
2-[[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]aminomethyl]-6-methoxy-phenol
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(n2)NCc3cccc(c3O)OC)C
InChi [?]:
InChI=1/C20H22N2O3S/c1-4-25-16-10-8-14(9-11-16)18-13(2)26-20(22-18)21-12-15-6-5-7-17(24-3)19(15)23/h5-11,23H,4,12H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,19,18,20,6,8,5,9,16,11,7,17,4,21,10,22,13,15,14,23,24,3,12/E:(8,9)(10,11)/rA:26nCCOCCCCCCCCSCNNCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s21;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87526 |
Area: | 603.377 |
Solvation: | -5.20915 |
Coulombic: | -50.2532 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.466 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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