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Chemical ID: 4849968

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccccc4F

Chemical ID:

4849968

Name [?]:

3-[2-(2-fluorophenyl)ethyl]-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)CCc4ccccc4F

InChi [?]:

InChI=1/C26H23F2N3O3S/c1-34-21-12-10-19(11-13-21)29-25(33)23-16-24(32)31(15-14-17-4-2-3-5-22(17)28)26(35-23)30-20-8-6-18(27)7-9-20/h2-13,23H,14-16H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,31,32,30,33,21,23,20,24,5,7,4,8,28,27,13,29,22,6,19,3,34,12,14,10,17,25,35,9,18,16,15,11,2,26/E:(6,7)(8,9)(10,11)(12,13)/rA:35cCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCCF/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;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃F₂N₃O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7497
Area:	684.337
Solvation:	-6.3587
Coulombic:	-57.2519

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.542
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.96
LogP (Chemaxon):	5.93

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