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Chemical ID: 7466987
Chemical ID:
7466987
Name [?]:
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
Cc1ccc(c(c1)C)OCc2ccc(cc2)c3nc(c(s3)C(=O)O)C
InChi [?]:
InChI=1/C20H19NO3S/c1-12-4-9-17(13(2)10-12)24-11-15-5-7-16(8-6-15)19-21-14(3)18(25-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,25,3,12,16,13,15,4,7,10,2,6,19,11,14,5,20,17,22,18,23,24,9,21/E:(5,6)(7,8)(22,23)/rA:25nCCCCCCCCOCCCCCCCCNCCSCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;d19;s17s20;s20;d22;s22;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3S |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3477 |
Area: | 584.882 |
Solvation: | -3.27435 |
Coulombic: | -42.6506 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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