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Chemical ID: 5437925
Chemical ID:
5437925
Name [?]:
2-[5-[(2,6-dichlorophenyl)methylene]-3-(2,4-dimethylphenyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile
SMILES [?]:
Cc1ccc(c(c1)C)n2c(=O)c(=Cc3c(cccc3Cl)Cl)sc2=C(C#N)C#N
InChi [?]:
InChI=1/C21H13Cl2N3OS/c1-12-6-7-18(13(2)8-12)26-20(27)19(28-21(26)14(10-24)11-25)9-15-16(22)4-3-5-17(15)23/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,17,16,18,3,4,7,13,25,27,2,6,24,14,15,19,5,12,10,23,21,20,26,28,9,11,22/E:(4,5)(10,11)(16,17)(22,23)(24,25)/rA:28nCCCCCCCCNCOCCCCCCCCClClSCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s15;s12;s9s22;d23;s24;t25;s24;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl2N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8797 |
Area: | 581.767 |
Solvation: | -2.66442 |
Coulombic: | -25.5289 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 426.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.57 |
LogP (Chemaxon): | 6.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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