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Chemical ID: 5551986

CCN1C(=O)CC(SC1=Nc2cccc(c2)F)C(=O)Nc3ccc(cc3)C(=O)O

Chemical ID:

5551986

Name [?]:

4-[[3-ethyl-2-(3-fluorophenyl)imino-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid

SMILES [?]:

CCN1C(=O)CC(SC1=Nc2cccc(c2)F)C(=O)Nc3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C20H18FN3O4S/c1-2-24-17(25)11-16(29-20(24)23-15-5-3-4-13(21)10-15)18(26)22-14-8-6-12(7-9-14)19(27)28/h3-10,16H,2,11H2,1H3,(H,22,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,13,14,12,23,25,22,26,16,6,24,15,21,11,7,4,18,27,9,17,20,10,3,5,19,28,29,8/E:(6,7)(8,9)(27,28)/rA:29cCCNCOCCSCNCCCCCCFCONCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s7;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈FN₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1133
Area:	609.576
Solvation:	-5.1261
Coulombic:	-72.1851

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.439
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.06
LogP (Chemaxon):	3.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value