1185-0021 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one

1185-0021 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one
1185-0021 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1185-0021
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one

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

1185-0021

Molecular Formula

C15H11N3O3S (C15 H11 N3 O3 S)

Compound Name

2-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one

IUPAC name

2-(1H-13-benzodiazol-2-ylsulfanyl)-1-(3-nitrophenyl)ethan-1-one

SMILES

[O-][N+](c1cccc(C(CSc2nc(cccc3)c3[nH]2)=O)c1)=O

InChI

InChI=1S/C15H11N3O3S/c19-14(10-4-3-5-11(8-10)18(20)21)9-22-15-16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,16,17)

InChI Key

JBMBIKYUDFBJCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01532295

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

313.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.162

Distribution Coefficient, logD

3.160

Water Solubility, LogSw

-3.51

Polar Surface Area

64.608

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

4.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

1185-0021 in Drug Discovery

Included in Screening Libraries

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 1185-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1185-0021?
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What is the minimum amount of 1185-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1185-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1185-0021
  • 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 1185-0021 available by request