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Chemical ID: 6279835
Chemical ID:
6279835
Name [?]:
ethyl 2-[6-nitro-2-[3-(4-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C20H16N4O7S/c1-2-31-19(26)12-22-16-9-8-15(24(29)30)11-17(16)32-20(22)21-18(25)10-5-13-3-6-14(7-4-13)23(27)28/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,16,7,27,30,18,5,28,29,31,32,3,14/E:(3,4)(6,7)(27,28)(29,30)/CRV:23.5,24.5/rA:32nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s11;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4O7S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.18098 |
Area: | 642.421 |
Solvation: | -13.8795 |
Coulombic: | -65.1645 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 456.43 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 3.78 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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