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Chemical ID: 5827276
Chemical ID:
5827276
Name [?]:
5-[(2,4-dimethoxyphenyl)methylene]-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=Cc3ccc(cc3OC)OC)SC2=S
InChi [?]:
InChI=1/C20H19NO3S2/c1-4-13-7-5-6-8-16(13)21-19(22)18(26-20(21)25)11-14-9-10-15(23-2)12-17(14)24-3/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,2,5,6,4,7,15,16,13,18,3,14,17,8,19,12,10,25,9,11,22,20,26,24/rA:26nCCCCCCCCNCOCCCCCCCCOCOCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4449 |
Area: | 565.985 |
Solvation: | -3.7047 |
Coulombic: | -34.6722 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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