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Chemical ID: 4158619

CCc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4158619

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N3O4S/c1-2-15-5-11-18(12-6-15)28-13-3-4-20(25)23-21-22-19(14-29-21)16-7-9-17(10-8-16)24(26)27/h5-12,14H,2-4,13H2,1H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,11,12,4,8,22,26,23,25,5,7,10,19,3,21,24,6,18,13,16,17,15,27,14,28,29,9,20/E:(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:24.5/rA:29nCCCCCCCCOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.85393
Area:	668.473
Solvation:	-9.8579
Coulombic:	-45.3404

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.475
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.7
LogP (Chemaxon):	5.47

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