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Chemical ID: 4105967
Chemical ID:
4105967
Name [?]:
3-ethyl-2-(3-fluorophenyl)imino-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cccc(c2)F)C(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C19H17FIN3O2S/c1-2-24-17(25)11-16(18(26)22-14-8-6-13(21)7-9-14)27-19(24)23-15-5-3-4-12(20)10-15/h3-10,16H,2,11H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,12,23,25,22,26,16,6,15,24,21,11,7,4,18,9,17,27,20,10,3,5,19,8/E:(6,7)(8,9)/rA:27cCCNCOCCSCNCCCCCCFCONCCCCCCI/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17FIN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9309 |
Area: | 604.569 |
Solvation: | -4.18329 |
Coulombic: | -45.3739 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 497.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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