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Chemical ID: 4844734
Chemical ID:
4844734
Name [?]:
N-(2,4-dimethylphenyl)-3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)OC)C(=O)Nc3ccc(cc3C)C
InChi [?]:
InChI=1/C22H25N3O3S/c1-5-25-20(26)13-19(21(27)24-18-11-6-14(2)12-15(18)3)29-22(25)23-16-7-9-17(28-4)10-8-16/h6-12,19H,5,13H2,1-4H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,29,28,18,2,24,12,16,13,15,23,26,6,25,27,11,14,22,7,4,19,9,10,21,3,5,20,17,8/E:(7,8)(9,10)/rA:29cCCNCOCCSCNCCCCCCOCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0067 |
Area: | 630.626 |
Solvation: | -4.75897 |
Coulombic: | -48.679 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.86 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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