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Chemical ID: 6135889
Chemical ID:
6135889
Name [?]:
2-(4-chlorophenyl)imino-N-methyl-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)Cl)S1)CCc3ccccc3
InChi [?]:
InChI=1/C20H20ClN3O2S/c1-22-19(26)17-13-18(25)24(12-11-14-5-3-2-4-6-14)20(27-17)23-16-9-7-15(21)8-10-16/h2-10,17H,11-13H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,27,14,16,13,17,21,20,6,22,15,12,5,7,3,10,18,2,11,9,8,4,19/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCNCOCCCONCNCCCCCCClSCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s5s10;s9;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2795 |
Area: | 590.296 |
Solvation: | -3.47794 |
Coulombic: | -44.1225 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.911 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.78 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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