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Chemical ID: 6270332

CCOC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CCOC

Chemical ID:

6270332

Name [?]:

ethyl 3-(2-methoxyethyl)-2-[3-(3-nitrophenyl)prop-2-enoylimino]benzothiazole-6-carboxylate

SMILES [?]:

CCOC(=O)c1ccc2c(c1)sc(=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])n2CCOC

InChi [?]:

InChI=1/C22H21N3O6S/c1-3-31-21(27)16-8-9-18-19(14-16)32-22(24(18)11-12-30-2)23-20(26)10-7-15-5-4-6-17(13-15)25(28)29/h4-10,13-14H,3,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,2,21,20,22,18,7,8,17,29,30,24,11,19,6,23,9,10,15,4,13,14,28,25,16,5,26,27,31,3,12/E:(28,29)/CRV:25.5/rA:32nCCOCOCCCCCCSCNCOCCCCCCCCN+OO-NCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s9s13;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₆S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.24594
Area:	700.87
Solvation:	-9.27581
Coulombic:	-64.2906

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	455.485
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.06
LogP (Chemaxon):	4.89

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