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Chemical ID: 7466903
Chemical ID:
7466903
Name [?]:
2-[2-[4-[(2,5-dimethylphenoxy)methyl]phenyl]thiazol-4-yl]acetic acid
SMILES [?]:
Cc1ccc(c(c1)OCc2ccc(cc2)c3nc(cs3)CC(=O)O)C
InChi [?]:
InChI=1/C20H19NO3S/c1-13-3-4-14(2)18(9-13)24-11-15-5-7-16(8-6-15)20-21-17(12-25-20)10-19(22)23/h3-9,12H,10-11H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,3,4,11,15,12,14,7,21,9,19,2,5,10,13,18,6,22,16,17,23,24,8,20/E:(5,6)(7,8)(22,23)/rA:25nCCCCCCCOCCCCCCCCNCCSCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s16s19;s18;s21;d22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3S |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2132 |
Area: | 584.398 |
Solvation: | -4.39678 |
Coulombic: | -39.8711 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.17 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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