C381-0235 Screening compound: 1-(2,5-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole

C381-0235 Screening compound: 1-(2,5-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole
C381-0235 Screening compound: 1-(2,5-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C381-0235
1-(2,5-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole

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

C381-0235

Molecular Formula

C24H22N2O4S2 (C24 H22 N2 O4 S2)

Compound Name

1-(2,5-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole

IUPAC name

1-(25-dimethoxybenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-13-benzodiazole

SMILES

COc(cc1)cc(S(n2c(cccc3)c3nc2/C=C/c(cc2)ccc2SC)(=O)=O)c1OC

InChI

InChI=1S/C24H22N2O4S2/c1-29-18-11-14-22(30-2)23(16-18)32(27,28)26-21-7-5-4-6-20(21)25-24(26)15-10-17-8-12-19(31-3)13-9-17/h4-16H,1-3H3

InChI Key

IJJSNEKNNPXOGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754864

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.607

Distribution Coefficient, logD

5.607

Water Solubility, LogSw

-5.68

Polar Surface Area

52.432

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-1.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C381-0235 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C381-0235 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C381-0235?
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What is the minimum amount of C381-0235 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C381-0235
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C381-0235
  • 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 C381-0235 available by request