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Chemical ID: 7269381

CCOc1ccccc1OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

7269381

Name [?]:

4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-butanamide

SMILES [?]:

CCOc1ccccc1OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N3O5S/c1-2-28-18-9-3-4-10-19(18)29-12-6-11-20(25)23-21-22-17(14-30-21)15-7-5-8-16(13-15)24(26)27/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,7,24,12,23,25,5,8,13,11,27,20,22,26,19,4,9,14,17,18,16,28,15,29,30,3,10,21/E:(26,27)/CRV:24.5/rA:30nCCOCCCCCCOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₅S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.33572
Area:	690.36
Solvation:	-11.9233
Coulombic:	-51.6968

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	427.475
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.87
LogP (Chemaxon):	4.7

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

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Chemical Mix	Source	External ID	Descriptor	Value