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Chemical ID: 3860942

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

Chemical ID:

3860942

Name [?]:

N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-(3-methoxypropyl)-2-(4-nitrophenoxy)-acetamide

SMILES [?]:

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

InChi [?]:

InChI=1/C23H25N3O7S/c1-30-12-4-11-25(22(27)14-33-17-7-5-16(6-8-17)26(28)29)23-24-20(15-34-23)19-13-18(31-2)9-10-21(19)32-3/h5-10,13,15H,4,11-12,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,4,28,30,27,31,15,16,5,3,13,24,10,29,26,14,12,9,17,22,7,8,6,32,23,33,34,2,20,18,25,11/E:(5,6)(7,8)(28,29)/CRV:26.5/rA:34nCOCCCNCNCCSCCCCCCOCOCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s6;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₇S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	2.43045
Area:	739.05
Solvation:	-16.0458
Coulombic:	-58.8876

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	487.527
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.42
LogP (Chemaxon):	3.32

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