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Chemical ID: 6152761
Chemical ID:
6152761
Name [?]:
3-ethyl-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)OC)C(=O)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C21H23N3O4S/c1-4-24-19(25)13-18(20(26)22-15-6-5-7-17(12-15)28-3)29-21(24)23-14-8-10-16(27-2)11-9-14/h5-12,18H,4,13H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,18,29,2,24,23,25,12,16,13,15,27,6,11,22,14,26,7,4,19,9,21,10,3,5,20,17,28,8/E:(8,9)(10,11)/rA:29cCCNCOCCSCNCCCCCCOCCONCCCCCCOC/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;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.35814 |
Area: | 624.849 |
Solvation: | -6.26309 |
Coulombic: | -55.1171 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
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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