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Chemical ID: 7029086
Chemical ID:
7029086
Name [?]:
5-(4-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(ccc1c2ccc(o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-14-3-1-12(2-4-14)18-7-8-19(28-18)20(27)26-21-25-11-16(29-21)10-13-9-15(23)5-6-17(13)24/h1-9,11H,10H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,24,25,8,9,22,20,17,6,21,3,23,18,26,7,10,12,15,29,28,27,16,14,13,11,19/E:(1,2)(3,4)/rA:29nCCCCCCCCCCOCONCNCCSCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8475 |
Area: | 683.615 |
Solvation: | -3.24288 |
Coulombic: | -38.6256 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 463.764 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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