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Chemical ID: 5544147
Chemical ID:
5544147
Name [?]:
3-ethyl-N-(2-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccccc3OC
InChi [?]:
InChI=1/C21H20F3N3O3S/c1-3-27-18(28)12-17(19(29)26-15-9-4-5-10-16(15)30-2)31-20(27)25-14-8-6-7-13(11-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,26,27,13,14,12,25,28,16,6,15,11,24,29,7,4,21,9,17,18,19,20,10,23,3,5,22,30,8/E:(22,23,24)/rA:31cCCNCOCCSCNCCCCCCCFFFCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s7;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3N3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5763 |
Area: | 628.43 |
Solvation: | -5.13441 |
Coulombic: | -68.1431 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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