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Chemical ID: 7136754
Chemical ID:
7136754
Name [?]:
5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-(2-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccccc1N=C2NC(=O)C(=Cc3ccc(c(c3)OCC)O)S2
InChi [?]:
InChI=1/C20H20N2O4S/c1-3-25-16-8-6-5-7-14(16)21-20-22-19(24)18(27-20)12-13-9-10-15(23)17(11-13)26-4-2/h5-12,23H,3-4H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,25,2,24,7,6,8,5,18,19,22,16,17,9,20,4,21,15,13,11,10,12,26,14,3,23,27/rA:27nCCOCCCCCCNCNCOCCCCCCCCOCCOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s20;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09064 |
Area: | 604.831 |
Solvation: | -6.03014 |
Coulombic: | -59.314 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.45 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.36 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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