Chemical ID: 4652000

CCN1C(=O)CC(SC1=Nc2ccc(cc2)F)C(=O)Nc3ccc(cc3)C(=O)OCC
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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Descriptor Annotations

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