8008-5837 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one

8008-5837 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one
8008-5837 Screening compound: 2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5837
2-({6-[(E)-({4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-1,3-benzothiazol-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-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

8008-5837

Molecular Formula

C29H25N5O5S4 (C29 H25 N5 O5 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)-1-(morpholin-4-yl)ethan-1-one

IUPAC name

2-({6-[(E)-({4-[(6-ethoxy-13-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene)amino]-13-benzothiazol-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one

SMILES

CCOc(cc1)cc2c1nc(Sc(ccc(/C=N/c(cc1)cc3c1nc(SCC(N1CCOCC1)=O)s3)c1)c1[N+]([O-])=O)s2

InChI

InChI=1S/C29H25N5O5S4/c1-2-39-20-5-7-22-26(15-20)43-29(32-22)41-24-8-3-18(13-23(24)34(36)37)16-30-19-4-6-21-25(14-19)42-28(31-21)40-17-27(35)33-9-11-38-12-10-33/h3-8,13-16H,2,9-12,17H2,1H3

InChI Key

AGMKPBOXBCUEMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01234935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

651.81

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.986

Distribution Coefficient, logD

6.986

Water Solubility, LogSw

-5.60

Polar Surface Area

90.491

Acid Dissociation Constant (pKa)

20.46

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

8008-5837 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 8008-5837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-5837?
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What is the minimum amount of 8008-5837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5837
  • 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 8008-5837 available by request