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Chemical ID: 5297218
Chemical ID:
5297218
Name [?]:
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C19H13ClF3NO3S2/c1-26-12-5-3-10(15(9-12)27-2)7-16-17(25)24(18(28)29-16)11-4-6-14(20)13(8-11)19(21,22)23/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,20,4,21,11,24,8,6,19,3,23,22,7,12,13,16,25,29,26,27,28,15,14,2,9,17,18/E:(21,22,23)/rA:29nCOCCCCCCOCCCCONCSSCCCCCCCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13ClF3NO3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7466 |
Area: | 612.925 |
Solvation: | -4.57654 |
Coulombic: | -51.6339 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.891 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.77 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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