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Chemical ID: 7466801
Chemical ID:
7466801
Name [?]:
2-(4-ethoxyphenyl)-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CCOc1ccc(cc1)c2nc(c(s2)C(=O)O)C
InChi [?]:
InChI=1/C13H13NO3S/c1-3-17-10-6-4-9(5-7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,18,2,6,8,5,9,12,7,4,13,10,15,11,16,17,3,14/E:(4,5)(6,7)(15,16)/rA:18nCCOCCCCCCCNCCSCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO3S |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51045 |
Area: | 456.441 |
Solvation: | -2.90057 |
Coulombic: | -40.8803 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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