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Chemical ID: 6272837

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)C)[N+](=O)[O-]

Chemical ID:

6272837

Name [?]:

4-acetyl-N-[3-(2-ethoxyethyl)-6-nitro-benzothiazol-2-ylidene]-benzamide

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)C)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N3O5S/c1-3-28-11-10-22-17-9-8-16(23(26)27)12-18(17)29-20(22)21-19(25)15-6-4-14(5-7-15)13(2)24/h4-9,12H,3,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,2,20,22,19,23,9,8,5,4,11,24,21,18,10,7,12,16,14,15,6,27,25,17,28,29,3,13/E:(4,5)(6,7)(26,27)/CRV:23.5/rA:29nCCOCCNCCCCCCSCNCOCCCCCCCOCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s10;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.02016
Area:	626.322
Solvation:	-9.63789
Coulombic:	-50.5707

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.448
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.69
LogP (Chemaxon):	4.06

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