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Chemical ID: 7029089
Chemical ID:
7029089
Name [?]:
5-(4-chlorophenyl)-N-[5-[(2,6-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(c(c(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-13-6-4-12(5-7-13)18-8-9-19(28-18)20(27)26-21-25-11-14(29-21)10-15-16(23)2-1-3-17(15)24/h1-9,11H,10H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,27,24,26,19,18,8,10,22,25,9,4,3,5,20,17,15,12,28,29,7,11,14,16,21,13/E:(2,3)(4,5)(6,7)(16,17)(23,24)/rA:29nCCCCCCClCCCNCSNCOCCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.663 |
Area: | 667.084 |
Solvation: | -3.0141 |
Coulombic: | -38.8804 |
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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