8004-3076 Screening compound: N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-3,4-difluorobenzamide

8004-3076 Screening compound: N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-3,4-difluorobenzamide
8004-3076 Screening compound: N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-3,4-difluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3076
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-3,4-difluorobenzamide

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

8004-3076

Molecular Formula

C20H11F2N3O3S2 (C20 H11 F2 N3 O3 S2)

Compound Name

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-3,4-difluorobenzamide

IUPAC name

N-[3-(13-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-34-difluorobenzamide

SMILES

[O-][N+](c1cc(NC(c(cc2)cc(F)c2F)=O)cc(Sc2nc(cccc3)c3s2)c1)=O

InChI

InChI=1S/C20H11F2N3O3S2/c21-15-6-5-11(7-16(15)22)19(26)23-12-8-13(25(27)28)10-14(9-12)29-20-24-17-3-1-2-4-18(17)30-20/h1-10H,(H,23,26)

InChI Key

GDQVGRDKOJRSLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00287382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.198

Distribution Coefficient, logD

5.939

Water Solubility, LogSw

-6.14

Polar Surface Area

65.521

Acid Dissociation Constant (pKa)

7.49

Base Dissociation Constant (pKb)

1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8004-3076 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8004-3076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3076?
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What is the minimum amount of 8004-3076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3076
  • 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 8004-3076 available by request