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Chemical ID: 5437349
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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