C301-6216 Screening compound: 5-{[(furan-2-yl)methyl]sulfanyl}-1,3-dimethyl-6-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one

C301-6216 Screening compound: 5-{[(furan-2-yl)methyl]sulfanyl}-1,3-dimethyl-6-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one
C301-6216 Screening compound: 5-{[(furan-2-yl)methyl]sulfanyl}-1,3-dimethyl-6-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-6216
5-{[(furan-2-yl)methyl]sulfanyl}-1,3-dimethyl-6-nitro-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

C301-6216

Molecular Formula

C14H13N3O4S (C14 H13 N3 O4 S)

Compound Name

5-{[(furan-2-yl)methyl]sulfanyl}-1,3-dimethyl-6-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one

IUPAC name

5-{[(furan-2-yl)methyl]sulfanyl}-13-dimethyl-6-nitro-23-dihydro-1H-13-benzodiazol-2-one

SMILES

CN(c(c(N1C)c2)cc([N+]([O-])=O)c2SCc2ccco2)C1=O

InChI

InChI=1S/C14H13N3O4S/c1-15-10-6-12(17(19)20)13(7-11(10)16(2)14(15)18)22-8-9-4-3-5-21-9/h3-7H,8H2,1-2H3

InChI Key

XURZKNUSOASDBE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14744339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.119

Distribution Coefficient, logD

3.119

Water Solubility, LogSw

-3.47

Polar Surface Area

58.481

Acid Dissociation Constant (pKa)

30.27

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C301-6216 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 C301-6216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-6216?
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What is the minimum amount of C301-6216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-6216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-6216
  • 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 C301-6216 available by request