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Chemical ID: 7028989
Chemical ID:
7028989
Name [?]:
N-[5-[(4-bromophenyl)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(cc4)Br
InChi [?]:
InChI=1/C22H14BrF3N2O2S/c23-16-6-4-13(5-7-16)10-17-12-27-21(31-17)28-20(29)19-9-8-18(30-19)14-2-1-3-15(11-14)22(24,25)26/h1-9,11-12H,10H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,30,27,29,12,13,24,4,21,25,3,5,28,22,11,14,16,19,7,31,8,9,10,20,18,17,15,23/E:(4,5)(6,7)(24,25,26)/rA:31nCCCCCCCFFFCCCCOCONCNCCSCCCCCCCBr/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14BrF3N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8349 |
Area: | 670.81 |
Solvation: | -3.9354 |
Coulombic: | -56.372 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 507.324 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.32 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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