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Chemical ID: 4340204

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccccc4

Chemical ID:

4340204

Name [?]:

N-(4-methoxyphenyl)-4-oxo-3-phenethyl-2-phenylimino-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCc4ccccc4

InChi [?]:

InChI=1/C26H25N3O3S/c1-32-22-14-12-21(13-15-22)27-25(31)23-18-24(30)29(17-16-19-8-4-2-5-9-19)26(33-23)28-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,31,22,30,32,21,23,29,33,20,24,5,7,4,8,27,26,13,28,19,6,3,12,14,10,17,9,18,16,15,11,2,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCOCCCCCCNCOCCCONCNCCCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s12s17;s16;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9824
Area:	676.769
Solvation:	-4.93684
Coulombic:	-51.2138

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.561
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.64
LogP (Chemaxon):	5.65

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