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Chemical ID: 4852499
Chemical ID:
4852499
Name [?]:
3-ethyl-N-(4-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccccc2)C(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C20H21N3O3S/c1-3-23-18(24)13-17(27-20(23)22-14-7-5-4-6-8-14)19(25)21-15-9-11-16(26-2)12-10-15/h4-12,17H,3,13H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,14,13,15,12,16,21,25,22,24,6,11,20,23,7,4,17,9,19,10,3,5,18,26,8/E:(5,6)(7,8)(9,10)(11,12)/rA:27cCCNCOCCSCNCCCCCCCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s7;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0549 |
Area: | 588.077 |
Solvation: | -4.64706 |
Coulombic: | -49.2858 |
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: | 2.2 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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