0927-0003 Screening compound: 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

0927-0003 Screening compound: 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
0927-0003 Screening compound: 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0927-0003
2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0927-0003

Molecular Formula

C14H11Br2NO5S2 (C14 H11 Br2 NO5 S2)

Compound Name

2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

IUPAC name

2-[(5Z)-5-[(23-dibromo-5-ethoxy-6-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]acetic acid

SMILES

CCOc(c(O)c1/C=C(/C(N2CC(O)=O)=O)\SC2=S)cc(Br)c1Br

InChI

InChI=1S/C14H11Br2NO5S2/c1-2-22-8-4-7(15)11(16)6(12(8)20)3-9-13(21)17(5-10(18)19)14(23)24-9/h3-4,20H,2,5H2,1H3,(H,18,19)

InChI Key

CHFHYYRRCCCICH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00292122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.19

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.849

Distribution Coefficient, logD

-0.270

Water Solubility, LogSw

-2.95

Polar Surface Area

67.787

Acid Dissociation Constant (pKa)

4.28

Base Dissociation Constant (pKb)

-3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

0927-0003 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0927-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 0927-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0927-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0927-0003
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 0927-0003 available by request