ChemDB: Chemical Search
Download
Chemical ID: 4538513
Chemical ID:
4538513
Name [?]:
4-[5-(5-methoxy-3-methyl-benzothiazol-2-ylidene)-3-methyl-4-oxo-thiazolidin-2-ylidene]-5-methyl-2-phenyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1=c2n(c(=O)c(=C3N(c4cc(ccc4S3)OC)C)s2)C)c5ccccc5
InChi [?]:
InChI=1/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,23,30,29,31,28,32,18,19,16,2,27,17,15,20,7,12,5,10,8,13,3,14,9,4,6,11,22,21,25/E:(6,7)(8,9)/rA:32nCCNNCOCCNCOCCNCCCCCCSOCCSCCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s17;s22;s14;s8s12;s9;s4;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N4O3S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2143 |
Area: | 643.523 |
Solvation: | -3.87375 |
Coulombic: | -47.6427 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 464.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.99 |
LogP (Chemaxon): | 5.3 |
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 |
---|