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Chemical ID: 4161359

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl

Chemical ID:

4161359

Name [?]:

N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

c1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C17H11Cl2N3O4S/c18-10-5-6-11(12(19)7-10)13-9-27-17(20-13)21-16(23)8-26-15-4-2-1-3-14(15)22(24)25/h1-7,9H,8H2,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,22,21,24,11,18,23,20,25,17,5,4,12,15,27,26,16,14,7,13,8,9,10,19/E:(24,25)/CRV:22.5/rA:27nCCCCCCN+OO-OCCONCNCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁Cl₂N₃O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	2.54235
Area:	615.357
Solvation:	-12.8416
Coulombic:	-43.2848

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.258
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.52
LogP (Chemaxon):	5.21

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

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

Chemical Mix	Source	External ID	Descriptor	Value