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Chemical ID: 4160504

CCOc1ccc(cc1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4160504

Name [?]:

2-(4-ethoxyphenoxy)-N-[4-(4-nitrophenyl)thiazol-2-yl]-acetamide

SMILES [?]:

CCOc1ccc(cc1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H17N3O5S/c1-2-26-15-7-9-16(10-8-15)27-11-18(23)21-19-20-17(12-28-19)13-3-5-14(6-4-13)22(24)25/h3-10,12H,2,11H2,1H3,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,2,21,25,22,24,5,9,6,8,11,18,20,23,4,7,17,12,15,16,14,26,13,27,28,3,10,19/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:22.5/rA:28nCCOCCCCCCOCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.55084
Area:	635.636
Solvation:	-11.3401
Coulombic:	-52.0957

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	399.422
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.62
LogP (Chemaxon):	4.26

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