ChemDB: Chemical Search
Download
Chemical ID: 6271246
Chemical ID:
6271246
Name [?]:
4-butoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CCOC
InChi [?]:
InChI=1/C22H26N2O5S2/c1-4-5-13-29-17-8-6-16(7-9-17)21(25)23-22-24(12-14-28-2)19-11-10-18(31(3,26)27)15-20(19)30-22/h6-11,15H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,27,2,3,8,10,7,11,19,18,28,4,29,21,9,6,20,17,22,12,15,14,16,13,25,26,30,5,23,24/E:(6,7)(8,9)(26,27)/CRV:31.6/rA:31nCCCCOCCCCCCCONCNCCCCCCSSOOCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;d24;s24;s16;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O5S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5824 |
Area: | 689.932 |
Solvation: | -5.66592 |
Coulombic: | -42.4522 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.584 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.18 |
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 |
---|