1501-0484 Screening compound: N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-2-nitrobenzamide

1501-0484 Screening compound: N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-2-nitrobenzamide
1501-0484 Screening compound: N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-2-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1501-0484
N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-2-nitrobenzamide

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

1501-0484

Molecular Formula

C16H10Cl3N3O4S (C16 H10 Cl3 N3 O4 S)

Compound Name

N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]-2-nitrobenzamide

IUPAC name

N-[1-(13-benzoxazol-2-ylsulfanyl)-222-trichloroethyl]-2-nitrobenzamide

SMILES

[O-][N+](c(cccc1)c1C(NC(C(Cl)(Cl)Cl)Sc1nc(cccc2)c2o1)=O)=O

InChI

InChI=1S/C16H10Cl3N3O4S/c17-16(18,19)14(27-15-20-10-6-2-4-8-12(10)26-15)21-13(23)9-5-1-3-7-11(9)22(24)25/h1-8,14H,(H,21,23)/t14-/m0/s1

InChI Key

XPXXIBAOHILXSP-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00628308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.276

Distribution Coefficient, logD

2.460

Water Solubility, LogSw

-5.85

Polar Surface Area

73.301

Acid Dissociation Constant (pKa)

4.58

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

1501-0484 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1501-0484 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1501-0484
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1501-0484
  • 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 1501-0484 available by request