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Chemical ID: 6153334
Chemical ID:
6153334
Name [?]:
ethyl 4-[[2-(3,5-dichloro-4-hydroxy-phenyl)imino-3-ethyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cc(c(c(c2)Cl)O)Cl)C(=O)Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C22H21Cl2N3O5S/c1-3-27-18(28)11-17(33-22(27)26-14-9-15(23)19(29)16(24)10-14)20(30)25-13-7-5-12(6-8-13)21(31)32-4-2/h5-10,17,29H,3-4,11H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,33,2,32,25,27,24,28,12,16,6,26,23,11,13,15,7,4,14,20,29,9,19,17,22,10,3,5,18,21,30,31,8/E:(5,6)(7,8)(9,10)(15,16)(23,24)/rA:33cCCNCOCCSCNCCCCCCClOClCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s13;s7;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2N3O5S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9886 |
Area: | 734.072 |
Solvation: | -5.36317 |
Coulombic: | -76.8127 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.48 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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