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Chemical ID: 6135312
Chemical ID:
6135312
Name [?]:
3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H20ClN3O3S/c1-22-19(26)17-11-18(25)24(12-13-3-5-14(21)6-4-13)20(28-17)23-15-7-9-16(27-2)10-8-15/h3-10,17H,11-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,19,23,27,24,26,13,17,14,16,6,21,22,25,12,15,5,7,3,10,28,2,11,9,8,4,18,20/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCNCOCCCONCNCCCCCCOCSCCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s5s10;s9;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4973 |
Area: | 608.676 |
Solvation: | -4.71957 |
Coulombic: | -50.2566 |
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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