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Chemical ID: 4846216
Chemical ID:
4846216
Name [?]:
5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-(o-tolylimino)thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3C)S2
InChi [?]:
InChI=1/C19H18N2O3S/c1-3-24-16-10-13(8-9-15(16)22)11-17-18(23)21-19(25-17)20-14-7-5-4-6-12(14)2/h4-11,22H,3H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,24,2,21,20,22,19,7,8,5,11,23,6,18,9,4,12,13,16,17,15,10,14,3,25/rA:25nCCOCCCCCCOCCCONCNCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74936 |
Area: | 564.285 |
Solvation: | -4.35778 |
Coulombic: | -52.4732 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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