ChemDB: Chemical Search
Download
Chemical ID: 6278799
Chemical ID:
6278799
Name [?]:
methyl 2-(6-ethoxy-2-tetralin-2-ylcarbonylimino-benzothiazol-3-yl)acetate
SMILES [?]:
CCOc1ccc2c(c1)sc(=NC(=O)c3ccc4c(c3)CCCC4)n2CC(=O)OC
InChi [?]:
InChI=1/C23H24N2O4S/c1-3-29-18-10-11-19-20(13-18)30-23(25(19)14-21(26)28-2)24-22(27)17-9-8-15-6-4-5-7-16(15)12-17/h8-13H,3-7,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,23,22,24,21,17,16,5,6,20,9,26,18,19,15,4,7,8,27,13,11,12,25,28,14,29,3,10/rA:30nCCOCCCCCCSCNCOCCCCCCCCCCNCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7s11;s25;s26;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.914 |
Area: | 651.051 |
Solvation: | -4.36222 |
Coulombic: | -50.5938 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.514 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.51 |
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 |
---|