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Chemical ID: 4851881

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)CCc4ccc(cc4)F

Chemical ID:

4851881

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)Cl)S2)CCc4ccc(cc4)F

InChi [?]:

InChI=1/C26H23ClFN3O3S/c1-34-22-12-10-20(11-13-22)29-25(33)23-16-24(32)31(15-14-17-2-6-19(28)7-3-17)26(35-23)30-21-8-4-18(27)5-9-21/h2-13,23H,14-16H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,30,34,21,23,31,33,20,24,5,7,4,8,28,27,13,29,22,32,6,19,3,12,14,10,17,25,35,9,18,16,15,11,2,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:35cCOCCCCCCNCOCCCONCNCCCCCCClSCCCCCCCCF/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;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃ClFN₃O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1283
Area:	719.025
Solvation:	-5.8473
Coulombic:	-54.0854

Bond Count [?]

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

Chemical Properties

Molecular Weight:	511.996
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.43
LogP (Chemaxon):	6.31

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