Chemical ID: 5437925

Cc1ccc(c(c1)C)n2c(=O)c(=Cc3c(cccc3Cl)Cl)sc2=C(C#N)C#N
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

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Descriptor Annotations

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