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Chemical ID: 6272048

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])C(=O)OCC

Chemical ID:

6272048

Name [?]:

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

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])C(=O)OCC

InChi [?]:

InChI=1/C23H23N3O6S/c1-3-31-13-12-25-19-10-9-17(22(28)32-4-2)15-20(19)33-23(25)24-21(27)11-8-16-6-5-7-18(14-16)26(29)30/h5-11,14-15H,3-4,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,32,22,21,23,19,9,8,18,5,4,25,11,20,10,24,7,12,16,29,14,15,6,26,17,30,27,28,3,31,13/E:(29,30)/CRV:26.5/rA:33nCCOCCNCCCCCCSCNCOCCCCCCCCN+OO-COOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s10;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.06448
Area:	690.81
Solvation:	-9.20577
Coulombic:	-64.3171

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	11
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.511
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.48
LogP (Chemaxon):	5.23

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

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Chemical Mix	Source	External ID	Descriptor	Value