The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
5-(3,4-dihydroxybenzylidene)-3-(4-hydroxyphenyl)-2-thioxothiazolidin-4-one ID: ALA3115911
Cas Number: 356570-17-7
PubChem CID: 2263390
Max Phase: Preclinical
Molecular Formula: C16H11NO4S2
Molecular Weight: 345.40
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
Standard InChI: InChI=1S/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-20H/b14-8-
Standard InChI Key: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
20.2437 -17.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2425 -18.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9574 -19.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6737 -18.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6709 -17.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9556 -17.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3838 -17.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3889 -19.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5278 -19.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8623 -18.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8636 -17.7728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.0801 -17.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5923 -18.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0744 -18.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8160 -19.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8286 -16.7289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.7707 -18.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3619 -17.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5378 -17.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1213 -18.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5351 -18.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3580 -18.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2963 -18.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
4 8 1 0
2 9 1 0
9 10 2 0
13 14 1 0
11 12 1 0
10 11 1 0
12 13 1 0
14 10 1 0
14 15 2 0
12 16 2 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
13 17 1 0
20 23 1 0
M END Associated Targets(Human) 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
Calculated Properties Molecular Weight: 345.40Molecular Weight (Monoisotopic): 345.0129AlogP: 3.21#Rotatable Bonds: 2Polar Surface Area: 81.00Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.83CX Basic pKa: ┄CX LogP: 3.71CX LogD: 3.69Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.44Np Likeness Score: -0.88
References 1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775 ] [10.1016/j.bmcl.2013.12.100 ] 2. Abdeen S, Salim N, Mammadova N, Summers CM, Frankson R, Ambrose AJ, Anderson GG, Schultz PG, Horwich AL, Chapman E, Johnson SM.. (2016) GroEL/ES inhibitors as potential antibiotics., 26 (13): [PMID:27184767 ] [10.1016/j.bmcl.2016.04.089 ]