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Chemical ID: 7028801
Chemical ID:
7028801
Name [?]:
5-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C21H14Cl2N2O2S/c22-14-7-5-13(6-8-14)11-15-12-24-21(28-15)25-20(26)19-10-9-18(27-19)16-3-1-2-4-17(16)23/h1-10,12H,11H2,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,26,23,25,8,9,20,17,21,24,18,5,4,7,10,12,15,27,28,16,14,13,11,19/E:(5,6)(7,8)/rA:28nCCCCCCCCCCOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9817 |
Area: | 650.813 |
Solvation: | -3.28867 |
Coulombic: | -38.6383 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.84 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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