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Chemical ID: 6120762
Chemical ID:
6120762
Name [?]:
3-(3,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccccc1C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C20H19NO2S2/c1-4-23-17-8-6-5-7-15(17)12-18-19(22)21(20(24)25-18)16-10-9-13(2)14(3)11-16/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,24,2,7,6,8,5,20,19,23,10,21,22,9,18,4,11,12,15,14,13,3,16,17/rA:25nCCOCCCCCCCCCONCSSCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8066 |
Area: | 576.56 |
Solvation: | -2.60744 |
Coulombic: | -27.8363 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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