8012-1061 Screening compound: methyl 3'-(4-bromophenyl)-3H,3'H-spiro[1,3-benzothiazole-2,2'-[1,3,4]thiadiazole]-5'-carboxylate

8012-1061 Screening compound: methyl 3'-(4-bromophenyl)-3H,3'H-spiro[1,3-benzothiazole-2,2'-[1,3,4]thiadiazole]-5'-carboxylate
8012-1061 Screening compound: methyl 3'-(4-bromophenyl)-3H,3'H-spiro[1,3-benzothiazole-2,2'-[1,3,4]thiadiazole]-5'-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-1061
methyl 3'-(4-bromophenyl)-3H,3'H-spiro[1,3-benzothiazole-2,2'-[1,3,4]thiadiazole]-5'-carboxylate

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

8012-1061

Molecular Formula

C16H12BrN3O2S2 (C16 H12 BrN3 O2 S2)

Compound Name

methyl 3'-(4-bromophenyl)-3H,3'H-spiro[1,3-benzothiazole-2,2'-[1,3,4]thiadiazole]-5'-carboxylate

IUPAC name

methyl 3'-(4-bromophenyl)-3H3'H-spiro[13-benzothiazole-22'-[134]thiadiazole]-5'-carboxylate

SMILES

COC(C(SC12Sc(cccc3)c3N2)=NN1c(cc1)ccc1Br)=O

InChI

InChI=1S/C16H12BrN3O2S2/c1-22-15(21)14-19-20(11-8-6-10(17)7-9-11)16(24-14)18-12-4-2-3-5-13(12)23-16/h2-9,18H,1H3/t16-/m0/s1

InChI Key

LRIUFWQPBOZCQM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02933938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.999

Distribution Coefficient, logD

4.999

Water Solubility, LogSw

-4.63

Polar Surface Area

44.916

Acid Dissociation Constant (pKa)

17.53

Base Dissociation Constant (pKb)

1.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

8012-1061 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-1061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-1061?
Check Price and Availability of 8012-1061, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8012-1061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-1061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-1061
  • 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 8012-1061 available by request