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Chemical ID: 5455754
Chemical ID:
5455754
Name [?]:
N-[5-[(3,4-dichlorophenyl)methyl]thiazol-2-yl]-5-[2-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(c(c4)Cl)Cl)C(F)(F)F
InChi [?]:
InChI=1/C22H13Cl2F3N2O2S/c23-16-6-5-12(10-17(16)24)9-13-11-28-21(32-13)29-20(30)19-8-7-18(31-19)14-3-1-2-4-15(14)22(25,26)27/h1-8,10-11H,9H2,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,23,8,9,20,26,17,21,18,5,4,24,25,7,10,12,15,29,28,27,30,31,32,16,14,13,11,19/E:(25,26,27)/rA:32nCCCCCCCCCCOCONCNCCSCCCCCCCClClCFFF/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;s25;s24;s4;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2F3N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9276 |
Area: | 682.197 |
Solvation: | -4.12732 |
Coulombic: | -56.4386 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 497.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.77 |
LogP (Chemaxon): | 6.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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