1981-1377 Screening compound: 3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde

1981-1377 Screening compound: 3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde
1981-1377 Screening compound: 3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 1981-1377
3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde

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

1981-1377

Molecular Formula

C16H13NO2S2 (C16 H13 NO2 S2)

Compound Name

3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde

IUPAC name

3-[(13-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde

SMILES

COc1c(CSc2nc(cccc3)c3s2)cc(C=O)cc1

InChI

InChI=1S/C16H13NO2S2/c1-19-14-7-6-11(9-18)8-12(14)10-20-16-17-13-4-2-3-5-15(13)21-16/h2-9H,10H2,1H3

InChI Key

FQXPCUSCIXPYMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01114950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.409

Distribution Coefficient, logD

4.409

Water Solubility, LogSw

-4.46

Polar Surface Area

30.838

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

1.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

1981-1377 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1981-1377 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1981-1377 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1981-1377
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1981-1377
  • 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 1981-1377 available by request