ChemDB: Chemical Search
Download
Chemical ID: 6273000
Chemical ID:
6273000
Name [?]:
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])S(=O)(=O)C
InChi [?]:
InChI=1/C21H21N3O6S2/c1-3-30-13-12-23-18-10-9-17(32(2,28)29)14-19(18)31-21(23)22-20(25)11-6-15-4-7-16(8-5-15)24(26)27/h4-11,14H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,21,25,19,22,24,9,8,18,5,4,11,20,23,10,7,12,16,14,15,6,26,17,27,28,30,31,3,13,29/E:(4,5)(7,8)(26,27)(28,29)/CRV:24.5,32.6/rA:32nCCOCCNCCCCCCSCNCOCCCCCCCCN+OO-SOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s10;d29;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O6S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.49757 |
Area: | 670.104 |
Solvation: | -10.255 |
Coulombic: | -45.9104 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.64 |
LogP (Chemaxon): | 4.12 |
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 |
---|