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Chemical ID: 6455920
Chemical ID:
6455920
Name [?]:
5-[(3-ethoxy-2-hydroxy-phenyl)methylene]-3-(m-tolyl)-2-(m-tolylimino)thiazolidin-4-one
SMILES [?]:
CCOc1cccc(c1O)C=C2C(=O)N(C(=Nc3cccc(c3)C)S2)c4cccc(c4)C
InChi [?]:
InChI=1/C26H24N2O3S/c1-4-31-22-13-7-10-19(24(22)29)16-23-25(30)28(21-12-6-9-18(3)15-21)26(32-23)27-20-11-5-8-17(2)14-20/h5-16,29H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,32,2,20,28,6,21,29,7,19,27,5,23,31,11,22,30,8,18,26,4,12,9,13,16,17,15,10,14,3,25/rA:32nCCOCCCCCCOCCCONCNCCCCCCCSCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s12s16;s15;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2915 |
Area: | 620.85 |
Solvation: | -4.22975 |
Coulombic: | -49.703 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.61 |
LogP (Chemaxon): | 7.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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