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Chemical ID: 6135912
Chemical ID:
6135912
Name [?]:
2-(4-chlorophenyl)imino-3-[(4-methoxyphenyl)methyl]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)Cl)S1)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H20ClN3O3S/c1-22-19(26)17-11-18(25)24(12-13-3-9-16(27-2)10-4-13)20(28-17)23-15-7-5-14(21)6-8-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,22,26,14,16,13,17,23,25,6,20,21,15,12,24,5,7,3,10,18,2,11,9,8,4,27,19/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCNCOCCCONCNCCCCCCClSCCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s5s10;s9;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4678 |
Area: | 608.167 |
Solvation: | -4.73637 |
Coulombic: | -50.2593 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.91 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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