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Chemical ID: 5424908

Cc1ccc(cc1C)OCC(=O)Nc2ncc(s2)Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

5424908

Name [?]:

2-(3,4-dimethylphenoxy)-N-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1C)OCC(=O)Nc2ncc(s2)Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N3O4S/c1-13-6-7-17(8-14(13)2)27-12-19(24)22-20-21-11-18(28-20)10-15-4-3-5-16(9-15)23(25)26/h3-9,11H,10,12H2,1-2H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,8,22,21,23,3,4,6,25,19,16,10,2,7,20,24,5,17,11,14,15,13,26,12,27,28,9,18/E:(25,26)/CRV:23.5/rA:28nCCCCCCCCOCCONCNCCSCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.39524
Area:	641.145
Solvation:	-10.6334
Coulombic:	-44.833

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.449
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.27
LogP (Chemaxon):	4.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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