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Chemical ID: 4735907
Chemical ID:
4735907
Name [?]:
ethyl 4-hydroxy-2-[3-(trifluoromethyl)phenyl]-thiazole-5-carboxylate
SMILES [?]:
CCOC(=O)c1c(nc(s1)c2cccc(c2)C(F)(F)F)O
InChi [?]:
InChI=1/C13H10F3NO3S/c1-2-20-12(19)9-10(18)17-11(21-9)7-4-3-5-8(6-7)13(14,15)16/h3-6,18H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,16,11,15,6,7,9,4,17,18,19,20,8,21,5,3,10/E:(14,15,16)/rA:21nCCOCOCCNCSCCCCCCCFFFO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61299 |
Area: | 477.313 |
Solvation: | -3.31982 |
Coulombic: | -61.5515 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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