ChemDB: Chemical Search
Download
Chemical ID: 4157353
Chemical ID:
4157353
Name [?]:
benzyl 2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4
InChi [?]:
InChI=1/C23H20N2O3S/c1-15-8-10-18(11-9-15)19-13-29-21-20(19)22(26)25(14-24-21)16(2)23(27)28-12-17-6-4-3-5-7-17/h3-11,13-14,16H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,27,26,28,25,29,3,7,4,6,23,9,16,2,18,24,5,8,12,11,13,20,17,15,14,21,22,10/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCCSCCCONCNCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4767 |
Area: | 623.438 |
Solvation: | -3.10919 |
Coulombic: | -44.3751 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.42 |
LogP (Chemaxon): | 5.0 |
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 |
---|