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Chemical ID: 7466994
Chemical ID:
7466994
Name [?]:
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-thiazole-5-carboxylic acid
SMILES [?]:
Cc1cc(c(c(c1)OCc2ccc(cc2)c3nc(c(s3)C(=O)O)C)C)C
InChi [?]:
InChI=1/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,24,11,15,12,14,3,7,9,2,4,5,18,10,13,6,19,16,21,17,22,23,8,20/E:(5,6)(7,8)(23,24)/rA:26nCCCCCCCOCCCCCCCCNCCSCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s16s19;s19;d21;s21;s18;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3S |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7808 |
Area: | 600.775 |
Solvation: | -3.23854 |
Coulombic: | -42.493 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.61 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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