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Chemical ID: 4850961
Chemical ID:
4850961
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C(F)(F)F)Cl)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-12-6-4-3-5-7-12)30-19(27)26-13-8-9-15(21)14(10-13)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,12,13,16,6,25,11,15,14,7,4,22,9,17,21,18,19,20,24,10,3,5,23,8/E:(4,5)(6,7)(22,23,24)/rA:30cCCNCOCCSCNCCCCCCCFFFClCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s14;s7;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClF3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0205 |
Area: | 619.299 |
Solvation: | -4.46194 |
Coulombic: | -59.8622 |
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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