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Chemical ID: 5551972
Chemical ID:
5551972
Name [?]:
N-(4-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)F)C(=O)Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H22FN3O3S/c1-3-25-19(26)13-18(29-21(25)24-16-7-5-14(22)6-8-16)20(27)23-15-9-11-17(12-10-15)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,13,15,12,16,22,26,23,25,6,14,21,11,24,7,4,18,9,17,20,10,3,5,19,27,8/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCNCOCCSCNCCCCCCFCONCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0286 |
Area: | 622.356 |
Solvation: | -5.53033 |
Coulombic: | -52.0393 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.482 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.78 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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