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Chemical ID: 4846237
Chemical ID:
4846237
Name [?]:
3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)Cc3ccccc3
InChi [?]:
InChI=1/C20H21N3O3S/c1-21-19(25)17-12-18(24)23(13-14-6-4-3-5-7-14)20(27-17)22-15-8-10-16(26-2)11-9-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,25,24,26,23,27,13,17,14,16,6,21,22,12,15,5,7,3,10,2,11,9,8,4,18,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCNCOCCCONCNCCCCCCOCSCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.58164 |
Area: | 573.793 |
Solvation: | -4.76318 |
Coulombic: | -50.1033 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.92 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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