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Chemical ID: 7217488
Chemical ID:
7217488
Name [?]:
methyl 2-[5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccccc3C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O5S/c1-3-27-16-10-12(8-9-15(16)23)11-17-18(24)22-20(28-17)21-14-7-5-4-6-13(14)19(25)26-2/h4-11,23H,3H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,21,20,22,19,7,8,5,11,6,23,18,9,4,12,13,24,16,17,15,10,14,25,26,3,28/rA:28nCCOCCCCCCOCCCONCNCCCCCCCOOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s24;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60266 |
Area: | 609.946 |
Solvation: | -5.64599 |
Coulombic: | -70.9318 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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