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Chemical ID: 3860915

COCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

3860915

Name [?]:

N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-(2-methoxyethyl)-2-(4-nitrophenoxy)-acetamide

SMILES [?]:

COCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N3O7S/c1-29-11-10-24(21(26)13-32-16-6-4-15(5-7-16)25(27)28)22-23-19(14-33-22)18-12-17(30-2)8-9-20(18)31-3/h4-9,12,14H,10-11,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,18,27,29,26,30,14,15,4,3,12,23,9,28,25,13,11,8,16,21,6,7,5,31,22,32,33,2,19,17,24,10/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:33nCOCCNCNCCSCCCCCCOCOCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s16;s17;s13;s19;s5;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₇S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	2.74867
Area:	701.546
Solvation:	-14.79
Coulombic:	-60.4024

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	473.5
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.06
LogP (Chemaxon):	3.27

Name Annotations

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

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