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Chemical ID: 6279967
Chemical ID:
6279967
Name [?]:
ethyl 2-[6-methylsulfonyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C
InChi [?]:
InChI=1/C21H19N3O7S2/c1-3-31-20(26)13-23-17-10-9-16(33(2,29)30)12-18(17)32-21(23)22-19(25)11-6-14-4-7-15(8-5-14)24(27)28/h4-12H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,16,7,27,18,5,28,29,31,32,3,14,30/E:(4,5)(7,8)(27,28)(29,30)/CRV:24.5,33.6/rA:33nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-SOOC/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;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O7S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.99449 |
Area: | 673.293 |
Solvation: | -9.83783 |
Coulombic: | -56.4996 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.524 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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