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Chemical ID: 5827289
Chemical ID:
5827289
Name [?]:
5-[(4-allyloxy-3-methoxy-phenyl)methylene]-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)OC)OCC=C)SC2=S
InChi [?]:
InChI=1/C22H21NO3S2/c1-4-12-26-18-11-10-15(13-19(18)25-3)14-20-21(24)23(22(27)28-20)17-9-7-6-8-16(17)5-2/h4,6-11,13-14H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,21,24,2,5,6,4,7,15,16,23,19,13,14,3,8,17,18,12,10,27,9,11,20,22,28,26/rA:28nCCCCCCCCNCOCCCCCCCCOCOCCCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;d24;s12;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4268 |
Area: | 618.909 |
Solvation: | -5.04597 |
Coulombic: | -35.878 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.26 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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