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Chemical ID: 6152825
Chemical ID:
6152825
Name [?]:
2-(4-bromophenyl)imino-N-(3-chlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)Br)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C19H17BrClN3O2S/c1-2-24-17(25)11-16(18(26)22-15-5-3-4-13(21)10-15)27-19(24)23-14-8-6-12(20)7-9-14/h3-10,16H,2,11H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,23,24,22,13,15,12,16,26,6,14,25,11,21,7,4,18,9,17,27,20,10,3,5,19,8/E:(6,7)(8,9)/rA:27cCCNCOCCSCNCCCCCCBrCONCCCCCCCl/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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrClN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0087 |
Area: | 615.981 |
Solvation: | -3.39081 |
Coulombic: | -42.7476 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.78 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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