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Chemical ID: 4847601
Chemical ID:
4847601
Name [?]:
2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cccc(c2)Cl)C(=O)Nc3cccc(c3)OCC
InChi [?]:
InChI=1/C21H22ClN3O3S/c1-3-25-19(26)13-18(29-21(25)24-15-8-5-7-14(22)11-15)20(27)23-16-9-6-10-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,13,23,14,12,22,24,16,26,6,15,11,21,25,7,4,18,9,17,20,10,3,5,19,27,8/rA:29cCCNCOCCSCNCCCCCCClCONCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4262 |
Area: | 650.277 |
Solvation: | -4.8307 |
Coulombic: | -49.3 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.936 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.24 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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