5122-1655 Screening compound: 2-{5-[(3Z)-1-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic acid

5122-1655 Screening compound: 2-{5-[(3Z)-1-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic acid
5122-1655 Screening compound: 2-{5-[(3Z)-1-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5122-1655
2-{5-[(3Z)-1-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic 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

5122-1655

Molecular Formula

C18H16N2O5S3 (C18 H16 N2 O5 S3)

Compound Name

2-{5-[(3Z)-1-acetyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic acid

IUPAC name

2-{5-[(3Z)-1-acetyl-2-oxo-23-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl}-4-(methylsulfanyl)butanoic acid

SMILES

CC(N(c(cccc1)c1/C1=C(\C(N2C(CCSC)C(O)=O)=O)/SC2=S)C1=O)=O

InChI

InChI=1S/C18H16N2O5S3/c1-9(21)19-11-6-4-3-5-10(11)13(15(19)22)14-16(23)20(18(26)28-14)12(17(24)25)7-8-27-2/h3-6,12H,7-8H2,1-2H3,(H,24,25)/t12-/m0/s1

InChI Key

QACCSUTVUDNJEX-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD00592118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.902

Distribution Coefficient, logD

-1.948

Water Solubility, LogSw

-2.23

Polar Surface Area

72.840

Acid Dissociation Constant (pKa)

4.55

Base Dissociation Constant (pKb)

-3.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

5122-1655 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5122-1655 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5122-1655?
Check Price and Availability of 5122-1655, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5122-1655 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5122-1655
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5122-1655
  • 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 5122-1655 available by request