5097-2991 Screening compound: 2-[(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

5097-2991 Screening compound: 2-[(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
5097-2991 Screening compound: 2-[(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5097-2991
2-[(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-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

5097-2991

Molecular Formula

C22H24N2O4S (C22 H24 N2 O4 S)

Compound Name

2-[(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

IUPAC name

2-[(5Z)-5-{[1-(4-tert-butylphenyl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-24-dioxo-13-thiazolidin-3-yl]acetic acid

SMILES

CC(C)(C)c(cc1)ccc1-n1c(C)c(/C=C(/C(N2CC(O)=O)=O)\SC2=O)cc1C

InChI

InChI=1S/C22H24N2O4S/c1-13-10-15(11-18-20(27)23(12-19(25)26)21(28)29-18)14(2)24(13)17-8-6-16(7-9-17)22(3,4)5/h6-11H,12H2,1-5H3,(H,25,26)

InChI Key

OKSNHMFJDCEMAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07115296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.811

Distribution Coefficient, logD

0.086

Water Solubility, LogSw

-3.87

Polar Surface Area

60.916

Acid Dissociation Constant (pKa)

3.68

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

5097-2991 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 5097-2991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5097-2991?
Check Price and Availability of 5097-2991, 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 5097-2991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5097-2991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5097-2991
  • 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 5097-2991 available by request