Chemical ID: 6272914

CCOCCn1c2ccc(cc2sc1=NC(=O)c3c(cccc3OC)OC)[N+](=O)[O-]
Chemical ID:
6272914
Name [?]:
N-[3-(2-ethoxyethyl)-6-nitro-benzothiazol-2-ylidene]-2,6-dimethoxy-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3c(cccc3OC)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H21N3O6S/c1-4-29-11-10-22-14-9-8-13(23(25)26)12-17(14)30-20(22)21-19(24)18-15(27-2)6-5-7-16(18)28-3/h5-9,12H,4,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,27,2,21,22,20,9,8,5,4,11,10,7,23,19,12,18,16,14,15,6,28,17,29,30,24,26,3,13/E:(2,3)(6,7)(15,16)(25,26)(27,28)/CRV:23.5/rA:30nCCOCCNCCCCCCSCNCOCCCCCCOCOCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s24;s19;s26;s10;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O6S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:4.46612
Area:622.044
Solvation:-11.085
Coulombic:-56.7923
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:431.463
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.68
LogP (Chemaxon):4.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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