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Chemical ID: 7028595
Chemical ID:
7028595
Name [?]:
5-(2,4-dichlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(c(cc1Cl)Cl)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl
InChi [?]:
InChI=1/C21H12Cl4N2O2S/c22-12-2-4-16(24)11(7-12)8-14-10-26-21(30-14)27-20(28)19-6-5-18(29-19)15-3-1-13(23)9-17(15)25/h1-7,9-10H,8H2,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,26,2,27,10,11,24,22,5,19,23,25,6,20,3,28,4,9,12,14,17,30,7,29,8,18,16,15,13,21/rA:30nCCCCCCClClCCCCOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;d11;s9s12;s12;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12Cl4N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.56 |
Area: | 708.176 |
Solvation: | -3.14444 |
Coulombic: | -38.646 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 498.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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