4088-0002 Screening compound: 5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-1,3-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile

4088-0002 Screening compound: 5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-1,3-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile
4088-0002 Screening compound: 5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-1,3-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4088-0002
5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-1,3-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile

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

4088-0002

Molecular Formula

C21H15ClN4S2 (C21 H15 ClN4 S2)

Compound Name

5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-1,3-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile

IUPAC name

5-{2-[(1E)-2-(4-chlorophenyl)-1-cyanoeth-1-en-1-yl]-13-thiazol-4-yl}-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile

SMILES

CCSc(c(C#N)c1)nc(C)c1-c1csc(/C(/C#N)=C/c(cc2)ccc2Cl)n1

InChI

InChI=1S/C21H15ClN4S2/c1-3-27-20-16(11-24)9-18(13(2)25-20)19-12-28-21(26-19)15(10-23)8-14-4-6-17(22)7-5-14/h4-9,12H,3H2,1-2H3

InChI Key

SLLLUXFUBZEEQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03058461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.96

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.359

Distribution Coefficient, logD

6.359

Water Solubility, LogSw

-6.63

Polar Surface Area

53.137

Acid Dissociation Constant (pKa)

27.23

Base Dissociation Constant (pKb)

1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4088-0002 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 4088-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4088-0002?
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What is the minimum amount of 4088-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4088-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4088-0002
  • 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 4088-0002 available by request