4129-0991 Screening compound: (5Z)-3-benzyl-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

4129-0991 Screening compound: (5Z)-3-benzyl-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
4129-0991 Screening compound: (5Z)-3-benzyl-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4129-0991
(5Z)-3-benzyl-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

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

4129-0991

Molecular Formula

C18H12ClNO4S (C18 H12 ClNO4 S)

Compound Name

(5Z)-3-benzyl-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

IUPAC name

(5Z)-3-benzyl-5-[(6-chloro-2H-13-benzodioxol-5-yl)methylidene]-13-thiazolidine-24-dione

SMILES

O=C(/C(/S1)=C/c(cc2OCOc2c2)c2Cl)N(Cc2ccccc2)C1=O

InChI

InChI=1S/C18H12ClNO4S/c19-13-8-15-14(23-10-24-15)6-12(13)7-16-17(21)20(18(22)25-16)9-11-4-2-1-3-5-11/h1-8H,9-10H2

InChI Key

DTQKOQQDTGSQPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03137884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.82

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.729

Distribution Coefficient, logD

4.729

Water Solubility, LogSw

-5.01

Polar Surface Area

46.711

Acid Dissociation Constant (pKa)

27.24

Base Dissociation Constant (pKb)

-5.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4129-0991 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4129-0991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4129-0991?
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What is the minimum amount of 4129-0991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4129-0991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4129-0991
  • 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 4129-0991 available by request