Chemical ID: 5437349

Cc1cccc(c1n2c(=O)c(=Cc3ccc(cc3Cl)Cl)sc2=C(C#N)C#N)C
Chemical ID:
5437349
Name [?]:
2-[5-[(2,4-dichlorophenyl)methylene]-3-(2,6-dimethylphenyl)-4-oxo-thiazolidin-2-ylidene]propanedinitrile
SMILES [?]:
Cc1cccc(c1n2c(=O)c(=Cc3ccc(cc3Cl)Cl)sc2=C(C#N)C#N)C
InChi [?]:
InChI=1/C21H13Cl2N3OS/c1-12-4-3-5-13(2)19(12)26-20(27)18(28-21(26)15(10-24)11-25)8-14-6-7-16(22)9-17(14)23/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,4,3,5,14,15,12,17,24,26,2,6,13,23,16,18,11,7,9,22,20,19,25,27,8,10,21/E:(1,2)(4,5)(10,11)(12,13)(24,25)/rA:28nCCCCCCCNCOCCCCCCCCClClSCCCNCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s16;s11;s8s21;d22;s23;t24;s23;t26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H13Cl2N3OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3746
Area:602.516
Solvation:-2.68826
Coulombic:-25.6368
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:5.36
LogP (Chemaxon):6.36

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Descriptor Annotations

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