4340-1652 Screening compound: 3-[5-(1-allyl-5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

4340-1652 Screening compound: 3-[5-(1-allyl-5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
4340-1652 Screening compound: 3-[5-(1-allyl-5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4340-1652
3-[5-(1-allyl-5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-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

4340-1652

Molecular Formula

C18H15BrN2O4S3 (C18 H15 BrN2 O4 S3)

Compound Name

3-[5-(1-allyl-5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yliden)-4-oxo-2-thioxo-1,3-thiazolan-3-yl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-{5-[(3Z)-5-bromo-2-oxo-1-(prop-2-en-1-yl)-23-dihydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl}-1lambda6-thiolane-11-dione

SMILES

C=CCN(c(ccc(Br)c1)c1/C1=C(\C(N2C(CC3)CS3(=O)=O)=O)/SC2=S)C1=O

InChI

InChI=1S/C18H15BrN2O4S3/c1-2-6-20-13-4-3-10(19)8-12(13)14(16(20)22)15-17(23)21(18(26)27-15)11-5-7-28(24,25)9-11/h2-4,8,11H,1,5-7,9H2/t11-/m0/s1

InChI Key

XYTWOBASLVXYDC-NSHDSACASA-N

MDL Number (MFCD)

MFCD02985827

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.366

Distribution Coefficient, logD

2.366

Water Solubility, LogSw

-2.91

Polar Surface Area

59.820

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-3.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

4340-1652 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4340-1652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4340-1652?
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What is the minimum amount of 4340-1652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4340-1652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4340-1652
  • 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 4340-1652 available by request