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Chemical ID: 7141740
Chemical ID:
7141740
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)OC)OCC)SC2=S
InChi [?]:
InChI=1/C21H21NO3S2/c1-4-15-8-6-7-9-16(15)22-20(23)19(27-21(22)26)13-14-10-11-17(25-5-2)18(12-14)24-3/h6-13H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,21,2,23,5,6,4,7,15,16,19,13,14,3,8,17,18,12,10,26,9,11,20,22,27,25/rA:27nCCCCCCCCNCOCCCCCCCCOCOCCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;s12;s9s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3S2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.98328 |
Area: | 600.429 |
Solvation: | -5.02745 |
Coulombic: | -34.2224 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.07 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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