ChemDB: Chemical Search
Download
Chemical ID: 5286900
Chemical ID:
5286900
Name [?]:
2-benzothiazol-2-yl-4-[1-(3-isopropoxypropylamino)ethylidene]-5-phenyl-pyrazol-3-one
SMILES [?]:
CC(C)OCCCNC(=C1C(=NN(C1=O)c2nc3ccccc3s2)c4ccccc4)C
InChi [?]:
InChI=1/C24H26N4O2S/c1-16(2)30-15-9-14-25-17(3)21-22(18-10-5-4-6-11-18)27-28(23(21)29)24-26-19-12-7-8-13-20(19)31-24/h4-8,10-13,16,25H,9,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,31,28,27,29,20,21,6,26,30,19,22,7,5,2,9,25,18,23,10,11,14,16,8,17,12,13,15,4,24/E:(1,2)(5,6)(10,11)/rA:31nCCCOCCCNCCCNNCOCNCCCCCCSCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;d11;s12;s10s13;d14;s13;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s11;s25;d26;s27;d28;d25s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3406 |
Area: | 680.528 |
Solvation: | -3.67257 |
Coulombic: | -44.8004 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.34 |
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 |
---|