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Chemical ID: 4845980

c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3F)S2)CCc4ccc(cc4)F

Chemical ID:

4845980

Name [?]:

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

SMILES [?]:

c1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3F)S2)CCc4ccc(cc4)F

InChi [?]:

InChI=1/C25H21F2N3O2S/c26-18-12-10-17(11-13-18)14-15-30-23(31)16-22(24(32)28-19-6-2-1-3-7-19)33-25(30)29-21-9-5-4-8-20(21)27/h1-13,22H,14-16H2,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,19,3,5,21,18,28,32,29,31,26,25,11,27,30,4,22,17,10,12,8,15,33,23,7,16,14,13,9,24/E:(2,3)(6,7)(10,11)(12,13)/rA:33cCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s10s15;s14;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁F₂N₃O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8645
Area:	647.07
Solvation:	-5.31226
Coulombic:	-51.5642

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.516
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.05
LogP (Chemaxon):	6.18

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

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

Chemical Mix	Source	External ID	Descriptor	Value