ChemDB: Chemical Search
Download
Chemical ID: 7513689
Chemical ID:
7513689
Name [?]:
2-benzothiazol-2-yl-5-propyl-4-(2-thienylmethylaminomethylene)pyrazol-3-one
SMILES [?]:
CCCC1=NN(C(=O)C1=CNCc2cccs2)c3nc4ccccc4s3
InChi [?]:
InChI=1/C19H18N4OS2/c1-2-6-15-14(12-20-11-13-7-5-10-25-13)18(24)23(22-15)19-21-16-8-3-4-9-17(16)26-19/h3-5,7-10,12,20H,2,6,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,23,15,3,14,21,24,16,12,10,13,9,4,20,25,7,18,11,19,5,6,8,17,26/rA:26nCCCCNNCOCCNCCCCCSCNCCCCCCS/rB:s1;s2;s3;d4;s5;s6;d7;s4s7;w9;s10;s11;s12;d13;s14;d15;s13s16;s6;d18;s19;s20;d21;s22;d23;d20s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4OS2 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.7851 |
Area: | 611.604 |
Solvation: | -2.50503 |
Coulombic: | -36.6447 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.29 |
LogP (Chemaxon): | None |
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 |
---|