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Chemical ID: 5879523
Chemical ID:
5879523
Name [?]:
3-(2-ethylhexanoyl)-2-(4-tert-butylphenyl)-thiazolidine-4-carboxylic acid
SMILES [?]:
CCCCC(CC)C(=O)N1C(CSC1c2ccc(cc2)C(C)(C)C)C(=O)O
InChi [?]:
InChI=1/C22H33NO3S/c1-6-8-9-15(7-2)19(24)23-18(21(25)26)14-27-20(23)16-10-12-17(13-11-16)22(3,4)5/h10-13,15,18,20H,6-9,14H2,1-5H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,7,22,23,24,2,6,3,4,16,20,17,19,12,5,15,18,11,8,14,25,21,10,9,26,27,13/E:(3,4,5)(10,11)(12,13)(25,26)/rA:27cCCCCCCCCONCCSCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s11;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H33NO3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.5332 |
Area: | 586.874 |
Solvation: | -3.13865 |
Coulombic: | -47.2985 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 391.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.19 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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