C582-0857 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

C582-0857 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
C582-0857 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C582-0857
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

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

C582-0857

Molecular Formula

C13H12N4O4S (C13 H12 N4 O4 S)

Compound Name

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

IUPAC name

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-methyl-4-nitro-12-oxazole-3-carboxamide

SMILES

CCc1c(C)sc(NC(c2noc(C)c2[N+]([O-])=O)=O)c1C#N

InChI

InChI=1S/C13H12N4O4S/c1-4-8-7(3)22-13(9(8)5-14)15-12(18)10-11(17(19)20)6(2)21-16-10/h4H2,1-3H3,(H,15,18)

InChI Key

ODVIFKQHQXBSFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14772806

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.777

Distribution Coefficient, logD

-1.354

Water Solubility, LogSw

-3.18

Polar Surface Area

95.192

Acid Dissociation Constant (pKa)

3.27

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C582-0857 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C582-0857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C582-0857?
Check Price and Availability of C582-0857, 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 C582-0857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C582-0857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C582-0857
  • 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 C582-0857 available by request