Chemical ID: 6153334

CCN1C(=O)CC(SC1=Nc2cc(c(c(c2)Cl)O)Cl)C(=O)Nc3ccc(cc3)C(=O)OCC
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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