8008-8542 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

8008-8542 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
8008-8542 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8542
2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

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

8008-8542

Molecular Formula

C31H22FN5O4S4 (C31 H22 FN5 O4 S4)

Compound Name

2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

IUPAC name

2-({6-[(E)-({4-[(6-ethoxy-13-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-13-benzothiazol-2-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

SMILES

CCOc(cc1)cc2c1nc(Sc(ccc(/C=N/c(cc1)cc3c1nc(SCC(Nc(cc1)ccc1F)=O)s3)c1)c1[N+]([O-])=O)s2

InChI

InChI=1S/C31H22FN5O4S4/c1-2-41-22-9-11-24-28(15-22)45-31(36-24)43-26-12-3-18(13-25(26)37(39)40)16-33-21-8-10-23-27(14-21)44-30(35-23)42-17-29(38)34-20-6-4-19(32)5-7-20/h3-16H,2,17H2,1H3,(H,34,38)

InChI Key

KRAMIOZZZBGRRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01205141

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

675.81

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

8.911

Distribution Coefficient, logD

8.911

Water Solubility, LogSw

-5.65

Polar Surface Area

89.339

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

References: we are preparing a list of scientific research reports with 8008-8542 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8008-8542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8542
  • 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 8008-8542 available by request