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Chemical ID: 6152620
Chemical ID:
6152620
Name [?]:
2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCOc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)OC)C
InChi [?]:
InChI=1/C21H23N3O4S/c1-4-28-17-11-7-15(8-12-17)23-21-24(2)19(25)13-18(29-21)20(26)22-14-5-9-16(27-3)10-6-14/h5-12,18H,4,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,29,28,2,22,26,6,8,23,25,5,9,15,21,7,24,4,16,13,18,11,20,10,12,14,19,27,3,17/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCOCCCCCCNCNCOCCSCONCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s11s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.78276 |
Area: | 630.466 |
Solvation: | -5.9789 |
Coulombic: | -55.2242 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.11 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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