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Chemical ID: 6279835

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6279835

Name [?]:

ethyl 2-[6-nitro-2-[3-(4-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate

SMILES [?]:

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C20H16N4O7S/c1-2-31-19(26)12-22-16-9-8-15(24(29)30)11-17(16)32-20(22)21-18(25)10-5-13-3-6-14(7-4-13)23(27)28/h3-11H,2,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,16,7,27,30,18,5,28,29,31,32,3,14/E:(3,4)(6,7)(27,28)(29,30)/CRV:23.5,24.5/rA:32nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s11;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₇S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	2.18098
Area:	642.421
Solvation:	-13.8795
Coulombic:	-65.1645

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.43
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	3.78
LogP (Chemaxon):	5.04

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

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

Chemical Mix	Source	External ID	Descriptor	Value