ChemDB: Chemical Search
Download
Chemical ID: 6280099
Chemical ID:
6280099
Name [?]:
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)N
InChi [?]:
InChI=1/C20H18N4O7S2/c1-2-31-19(26)12-23-16-9-8-15(33(21,29)30)11-17(16)32-20(23)22-18(25)10-5-13-3-6-14(7-4-13)24(27)28/h3-11H,2,12H2,1H3,(H2,21,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,22,26,20,23,25,10,9,19,12,6,21,24,11,8,13,17,4,15,33,16,7,27,18,5,28,29,31,32,3,14,30/E:(3,4)(6,7)(27,28)(29,30)/CRV:24.5,33.6/rA:33nCCOCOCNCCCCCCSCNCOCCCCCCCCN+OO-SOON/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: | C20H18N4O7S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24795 |
Area: | 669.89 |
Solvation: | -9.4993 |
Coulombic: | -69.8956 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.512 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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 |
---|