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Chemical ID: 5543760

CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)CCc3ccc(cc3)Cl

Chemical ID:

5543760

Name [?]:

3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)F)S1)CCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H19ClFN3O2S/c1-23-19(27)17-12-18(26)25(11-10-13-2-4-14(21)5-3-13)20(28-17)24-16-8-6-15(22)7-9-16/h2-9,17H,10-12H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,23,27,24,26,14,16,13,17,21,20,6,22,25,15,12,5,7,3,10,28,18,2,11,9,8,4,19/E:(2,3)(4,5)(6,7)(8,9)/rA:28cCNCOCCCONCNCCCCCCFSCCCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s5s10;s9;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉ClFN₃O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5755
Area:	598.757
Solvation:	-4.39346
Coulombic:	-46.898

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	419.901
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.94
LogP (Chemaxon):	4.4

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value