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Chemical ID: 7132115
Chemical ID:
7132115
Name [?]:
3-(3-hydroxyphenyl)-5-[[4-(p-tolylmethoxy)phenyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
Cc1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)c4cccc(c4)O
InChi [?]:
InChI=1/C24H19NO4S/c1-16-5-7-18(8-6-16)15-29-21-11-9-17(10-12-21)13-22-23(27)25(24(28)30-22)19-3-2-4-20(26)14-19/h2-14,26H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,3,7,4,6,12,14,11,15,16,29,8,2,13,5,24,28,10,17,18,21,20,30,19,22,9,23/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCOCCCCCCCCCONCOSCCCCCCO/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;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO4S |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4245 |
Area: | 649.953 |
Solvation: | -4.82429 |
Coulombic: | -53.1492 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.8 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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