Chemical ID: 4650051

CCN1C(=O)CC(SC1=Nc2ccc(cc2)F)C(=O)Nc3ccc(cc3)Br
Chemical ID:
4650051
Name [?]:
N-(4-bromophenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(cc2)F)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H17BrFN3O2S/c1-2-24-17(25)11-16(18(26)22-14-7-3-12(20)4-8-14)27-19(24)23-15-9-5-13(21)6-10-15/h3-10,16H,2,11H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,23,25,13,15,22,26,12,16,6,24,14,21,11,7,4,18,9,27,17,20,10,3,5,19,8/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCCNCOCCSCNCCCCCCFCONCCCCCCBr/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17BrFN3O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.3948
Area:586.837
Solvation:-4.2761
Coulombic:-45.3324
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:450.326
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.24
LogP (Chemaxon):5.15

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Descriptor Annotations

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