C301-6568 Screening compound: 1,3-dimethyl-5-nitro-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

C301-6568 Screening compound: 1,3-dimethyl-5-nitro-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
C301-6568 Screening compound: 1,3-dimethyl-5-nitro-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-6568
1,3-dimethyl-5-nitro-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-2-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

C301-6568

Molecular Formula

C15H13N3O3S (C15 H13 N3 O3 S)

Compound Name

1,3-dimethyl-5-nitro-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC name

13-dimethyl-5-nitro-6-(phenylsulfanyl)-23-dihydro-1H-13-benzodiazol-2-one

SMILES

CN(c(c(N1C)c2)cc([N+]([O-])=O)c2Sc2ccccc2)C1=O

InChI

InChI=1S/C15H13N3O3S/c1-16-11-8-13(18(20)21)14(9-12(11)17(2)15(16)19)22-10-6-4-3-5-7-10/h3-9H,1-2H3

InChI Key

WJDDCAOLCNZIMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.660

Distribution Coefficient, logD

3.660

Water Solubility, LogSw

-4.00

Polar Surface Area

50.732

Acid Dissociation Constant (pKa)

30.27

Base Dissociation Constant (pKb)

-4.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C301-6568 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C301-6568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-6568?
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What is the minimum amount of C301-6568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-6568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-6568
  • 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 C301-6568 available by request