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Chemical ID: 4651260
Chemical ID:
4651260
Name [?]:
N-(3-chlorophenyl)-3-ethyl-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)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-15-8-4-6-13(21)10-15)30-19(27)26-14-7-3-5-12(9-14)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,13,26,14,27,12,25,16,29,6,15,28,11,24,7,4,21,9,17,30,18,19,20,23,10,3,5,22,8/E:(22,23,24)/rA:30cCCNCOCCSCNCCCCCCCFFFCONCCCCCCCl/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClF3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4333 |
Area: | 627.612 |
Solvation: | -4.25698 |
Coulombic: | -60.776 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.882 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.83 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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