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Chemical ID: 5818364
Chemical ID:
5818364
Name [?]:
3-prop-2-ynyl-5-[[4-(p-tolylmethoxy)phenyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)CC#C
InChi [?]:
InChI=1/C21H17NO3S/c1-3-12-22-20(23)19(26-21(22)24)13-16-8-10-18(11-9-16)25-14-17-6-4-15(2)5-7-17/h1,4-11,13H,12,14H2,2H3
InChi Info:
AuxInfo=1/0/N:26,1,25,3,7,4,6,12,14,11,15,24,16,8,2,13,5,10,17,18,21,20,19,22,9,23/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCOCCCCCCCCCONCOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17NO3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6405 |
Area: | 592.558 |
Solvation: | -4.17348 |
Coulombic: | -39.0927 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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