D048-0061 Screening compound: 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole

D048-0061 Screening compound: 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole
D048-0061 Screening compound: 2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D048-0061
2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole

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

D048-0061

Molecular Formula

C15H11N5S2 (C15 H11 N5 S2)

Compound Name

2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]sulfanyl}-1,3-benzothiazole

IUPAC name

2-{[(1-phenyl-1H-1234-tetrazol-5-yl)methyl]sulfanyl}-13-benzothiazole

SMILES

C(c1nnnn1-c1ccccc1)Sc1nc(cccc2)c2s1

InChI

InChI=1S/C15H11N5S2/c1-2-6-11(7-3-1)20-14(17-18-19-20)10-21-15-16-12-8-4-5-9-13(12)22-15/h1-9H,10H2

InChI Key

GORGSMAIIJTXNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04215360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.823

Distribution Coefficient, logD

3.823

Water Solubility, LogSw

-4.14

Polar Surface Area

49.365

Acid Dissociation Constant (pKa)

20.88

Base Dissociation Constant (pKb)

2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

D048-0061 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 D048-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D048-0061?
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What is the minimum amount of D048-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D048-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D048-0061
  • 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 D048-0061 available by request