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Chemical ID: 6272827

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

Chemical ID:

6272827

Name [?]:

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

SMILES [?]:

CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C(=O)c4ccccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21N3O5S/c1-2-33-15-14-27-21-13-12-20(28(31)32)16-22(21)34-25(27)26-24(30)19-10-8-18(9-11-19)23(29)17-6-4-3-5-7-17/h3-13,16H,2,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,29,28,30,27,31,20,22,19,23,9,8,5,4,11,26,21,18,10,7,12,24,16,14,15,6,32,25,17,33,34,3,13/E:(4,5)(6,7)(8,9)(10,11)(31,32)/CRV:28.5/rA:34nCCOCCNCCCCCCSCNCOCCCCCCCOCCCCCCN+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;s26;d27;s28;d29;d26s30;s10;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00589
Area:	697.713
Solvation:	-9.43694
Coulombic:	-54.0057

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.517
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.4
LogP (Chemaxon):	5.97

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