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Chemical ID: 4222856
Chemical ID:
4222856
Name [?]:
5-(o-tolylmethylene)-3-phenyl-thiazolidine-2,4-dione
SMILES [?]:
Cc1ccccc1C=C2C(=O)N(C(=O)S2)c3ccccc3
InChi [?]:
InChI=1/C17H13NO2S/c1-12-7-5-6-8-13(12)11-15-16(19)18(17(20)21-15)14-9-3-2-4-10-14/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,4,5,3,6,17,21,8,2,7,16,9,10,13,12,11,14,15/E:(3,4)(9,10)/rA:21nCCCCCCCCCCONCOSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41799 |
Area: | 472.822 |
Solvation: | -2.40257 |
Coulombic: | -29.8209 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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