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Chemical ID: 5393310
Chemical ID:
5393310
Name [?]:
2-[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-yl]-N-phenethyl-acetamide
SMILES [?]:
CN1C(=O)C(SC1=Nc2cccc(c2)C(F)(F)F)CC(=O)NCCc3ccccc3
InChi [?]:
InChI=1/C21H20F3N3O2S/c1-27-19(29)17(13-18(28)25-11-10-14-6-3-2-4-7-14)30-20(27)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,11,26,30,12,10,24,23,14,19,25,13,9,5,20,3,7,15,16,17,18,22,8,2,21,4,6/E:(3,4)(6,7)(22,23,24)/rA:30cCNCOCSCNCCCCCCCFFFCCONCCCCCCCC/rB:s1;s2;d3;s3;s5;s2s6;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s15;s15;s5;s19;d20;s20;s22;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7881 |
Area: | 639.792 |
Solvation: | -4.20668 |
Coulombic: | -62.1778 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.09 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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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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