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Chemical ID: 4852940

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)Cc4ccccc4

Chemical ID:

4852940

Name [?]:

3-benzyl-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)Cc4ccccc4

InChi [?]:

InChI=1/C25H22FN3O3S/c1-32-21-13-11-19(12-14-21)27-24(31)22-15-23(30)29(16-17-5-3-2-4-6-17)25(33-22)28-20-9-7-18(26)8-10-20/h2-14,22H,15-16H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,29,33,21,23,20,24,5,7,4,8,13,27,28,22,6,19,3,12,14,10,17,25,9,18,16,15,11,2,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s12s17;s16;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂FN₃O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7139
Area:	663.877
Solvation:	-5.883
Coulombic:	-53.5405

Bond Count [?]

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

Chemical Properties

Molecular Weight:	463.525
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.64
LogP (Chemaxon):	5.54

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