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Chemical ID: 7028729
Chemical ID:
7028729
Name [?]:
N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-5-(2,5-dichlorophenyl)-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(o3)c4cc(ccc4Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-13-3-1-2-12(8-13)9-15-11-25-21(29-15)26-20(27)19-7-6-18(28-19)16-10-14(23)4-5-17(16)24/h1-8,10-11H,9H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,26,19,18,4,8,23,10,3,5,24,9,22,27,20,17,15,12,7,29,28,11,14,16,21,13/rA:29nCCCCCCClCCCNCSNCOCCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8674 |
Area: | 686.846 |
Solvation: | -3.30375 |
Coulombic: | -38.3584 |
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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