8005-6202 Screening compound: 2-[(E)-{[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol

8005-6202 Screening compound: 2-[(E)-{[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol
8005-6202 Screening compound: 2-[(E)-{[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-6202
2-[(E)-{[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol

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

8005-6202

Molecular Formula

C21H15N3O3S (C21 H15 N3 O3 S)

Compound Name

2-[(E)-{[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol

IUPAC name

2-[(E)-{[4-(5-methyl-13-benzothiazol-2-yl)phenyl]imino}methyl]-6-nitrophenol

SMILES

Cc(cc1)cc2c1sc(-c(cc1)ccc1/N=C/c(cccc1[N+]([O-])=O)c1O)n2

InChI

InChI=1S/C21H15N3O3S/c1-13-5-10-19-17(11-13)23-21(28-19)14-6-8-16(9-7-14)22-12-15-3-2-4-18(20(15)25)24(26)27/h2-12,25H,1H3

InChI Key

BJUDNJBGVROAEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00820928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.674

Distribution Coefficient, logD

3.794

Water Solubility, LogSw

-5.36

Polar Surface Area

66.375

Acid Dissociation Constant (pKa)

5.53

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8005-6202 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8005-6202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-6202?
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What is the minimum amount of 8005-6202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-6202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-6202
  • 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 8005-6202 available by request