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Chemical ID: 6034375
Chemical ID:
6034375
Name [?]:
2-(4-methoxyphenyl)-1-[2-(4-tert-butylphenyl)thiazolidin-3-yl]-ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2N(CCS2)C(=O)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H27NO2S/c1-22(2,3)18-9-7-17(8-10-18)21-23(13-14-26-21)20(24)15-16-5-11-19(25-4)12-6-16/h5-12,21H,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,26,20,24,7,9,6,10,21,23,13,14,18,19,8,5,22,16,11,2,12,17,25,15/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCCNCCSCOCCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s11s14;s12;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4993 |
Area: | 592.611 |
Solvation: | -4.31598 |
Coulombic: | -26.2256 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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