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2-(2-(4-(4-Methoxyphenyl)thiazol-2-yl)hydrazono)-1,2-diphenylethanol ID: ALA1088592
PubChem CID: 46881077
Max Phase: Preclinical
Molecular Formula: C24H21N3O2S
Molecular Weight: 415.52
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2csc(N/N=C(\c3ccccc3)C(O)c3ccccc3)n2)cc1
Standard InChI: InChI=1S/C24H21N3O2S/c1-29-20-14-12-17(13-15-20)21-16-30-24(25-21)27-26-22(18-8-4-2-5-9-18)23(28)19-10-6-3-7-11-19/h2-16,23,28H,1H3,(H,25,27)/b26-22+
Standard InChI Key: BALGDAWAAPBWJW-XTCLZLMSSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-4.7514 -19.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 -20.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -21.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 -20.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -19.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -19.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 -21.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -22.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 -22.3130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -20.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4660 -19.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 -21.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 -22.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -22.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4662 -18.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 -21.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 -21.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -20.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 -20.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 -20.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 -20.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -23.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -23.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 -23.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -23.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -24.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 -25.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 -25.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 -24.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
14 15 2 0
3 4 2 0
12 16 1 0
15 17 1 0
4 5 1 0
17 18 2 0
2 3 1 0
18 19 1 0
8 9 1 0
19 20 2 0
9 10 1 0
20 21 1 0
10 11 2 0
21 22 2 0
22 17 1 0
11 7 1 0
15 23 1 0
4 7 1 0
23 24 1 0
5 6 2 0
23 25 1 0
1 12 1 0
24 26 2 0
6 1 1 0
26 27 1 0
10 13 1 0
27 28 2 0
7 8 2 0
28 29 1 0
13 14 1 0
29 30 2 0
30 24 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 415.52Molecular Weight (Monoisotopic): 415.1354AlogP: 5.37#Rotatable Bonds: 7Polar Surface Area: 66.74Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.33CX Basic pKa: 4.36CX LogP: 5.98CX LogD: 5.98Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.31Np Likeness Score: -1.02
References 1. Bharti SK, Nath G, Tilak R, Singh SK.. (2010) Synthesis, anti-bacterial and anti-fungal activities of some novel Schiff bases containing 2,4-disubstituted thiazole ring., 45 (2): [PMID:19932927 ] [10.1016/j.ejmech.2009.11.008 ]