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Chemical ID: 5821355
Chemical ID:
5821355
Name [?]:
2-[4-(2,4-dimethylphenyl)-2-methyl-thiazol-5-yl]acetic acid
SMILES [?]:
Cc1ccc(c(c1)C)c2c(sc(n2)C)CC(=O)O
InChi [?]:
InChI=1/C14H15NO2S/c1-8-4-5-11(9(2)6-8)14-12(7-13(16)17)18-10(3)15-14/h4-6H,7H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,8,14,3,4,7,15,2,6,12,5,10,16,9,13,17,18,11/E:(16,17)/rA:18nCCCCCCCCCCSCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;s11;s9d12;s12;s10;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65687 |
Area: | 439.354 |
Solvation: | -2.32698 |
Coulombic: | -31.4852 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 261.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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