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Chemical ID: 7467018
Chemical ID:
7467018
Name [?]:
4-methyl-2-[4-[(2-methyl-6-tert-butyl-phenoxy)methyl]phenyl]-thiazole-5-carboxylic acid
SMILES [?]:
Cc1cccc(c1OCc2ccc(cc2)c3nc(c(s3)C(=O)O)C)C(C)(C)C
InChi [?]:
InChI=1/C23H25NO3S/c1-14-7-6-8-18(23(3,4)5)19(14)27-13-16-9-11-17(12-10-16)21-24-15(2)20(28-21)22(25)26/h6-12H,13H2,1-5H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,24,26,27,28,4,3,5,11,15,12,14,9,2,18,10,13,6,7,19,16,21,25,17,22,23,8,20/E:(3,4,5)(9,10)(11,12)(25,26)/rA:28nCCCCCCCOCCCCCCCCNCCSCOOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s16s19;s19;d21;s21;s18;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO3S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3013 |
Area: | 609.114 |
Solvation: | -2.92655 |
Coulombic: | -43.9868 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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