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Chemical ID: 4702230
Chemical ID:
4702230
Name [?]:
2-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-thiazole-4-carboxamide
SMILES [?]:
COc1ccc(cc1)Cc2nc(cs2)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C19H15F3N2O2S/c1-26-15-7-5-12(6-8-15)9-17-24-16(11-27-17)18(25)23-14-4-2-3-13(10-14)19(20,21)22/h2-8,10-11H,9H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,5,7,4,8,9,23,13,6,22,18,3,12,10,15,24,25,26,27,17,11,16,2,14/E:(5,6)(7,8)(20,21,22)/rA:27nCOCCCCCCCCNCCSCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5917 |
Area: | 583.147 |
Solvation: | -3.98698 |
Coulombic: | -54.814 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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