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Chemical ID: 4652000
Chemical ID:
4652000
Name [?]:
ethyl 4-[[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)F)C(=O)Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C22H22FN3O4S/c1-3-26-19(27)13-18(31-22(26)25-17-11-7-15(23)8-12-17)20(28)24-16-9-5-14(6-10-16)21(29)30-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,31,2,30,23,25,13,15,22,26,12,16,6,24,14,21,11,7,4,18,27,9,17,20,10,3,5,19,28,29,8/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCNCOCCSCNCCCCCCFCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.362 |
Area: | 662.914 |
Solvation: | -5.21081 |
Coulombic: | -64.7094 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.8 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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