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Chemical ID: 6272914
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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Chemical Mix | Source | External ID | Descriptor | Value |
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