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Chemical ID: 7028992
Chemical ID:
7028992
Name [?]:
N-[5-[(3,4-dichlorophenyl)methyl]thiazol-2-yl]-5-[3-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C22H13Cl2F3N2O2S/c23-16-5-4-12(9-17(16)24)8-15-11-28-21(32-15)29-20(30)19-7-6-18(31-19)13-2-1-3-14(10-13)22(25,26)27/h1-7,9-11H,8H2,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,27,12,13,24,30,4,21,25,3,5,22,28,29,11,14,16,19,7,32,31,8,9,10,20,18,17,15,23/E:(25,26,27)/rA:32nCCCCCCCFFFCCCCOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;d11;s12;d13;s11s14;s14;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13Cl2F3N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5148 |
Area: | 703.036 |
Solvation: | -4.06106 |
Coulombic: | -56.7481 |
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
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Experimental Annotations
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Descriptor Annotations
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