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Chemical ID: 7141135
Chemical ID:
7141135
Name [?]:
2-(2,4-dimethoxyphenyl)imino-5-[(3-ethoxy-4-hydroxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccc(cc3OC)OC)S2
InChi [?]:
InChI=1/C20H20N2O5S/c1-4-27-17-9-12(5-8-15(17)23)10-18-19(24)22-20(28-18)21-14-7-6-13(25-2)11-16(14)26-3/h5-11,23H,4H2,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,27,25,2,7,20,19,8,5,11,22,6,21,18,9,23,4,12,13,16,17,15,10,14,26,24,3,28/rA:28nCCOCCCCCCOCCCONCNCCCCCCOCOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;s21;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.33328 |
Area: | 618.798 |
Solvation: | -7.13667 |
Coulombic: | -65.2605 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.449 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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