8005-7947 Screening compound: 2-[(E)-{[4-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-chloro-3,5-dimethyl-6-nitrophenol

8005-7947 Screening compound: 2-[(E)-{[4-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-chloro-3,5-dimethyl-6-nitrophenol
8005-7947 Screening compound: 2-[(E)-{[4-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-chloro-3,5-dimethyl-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-7947
2-[(E)-{[4-(1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-chloro-3,5-dimethyl-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

8005-7947

Molecular Formula

C22H16ClN3O3S (C22 H16 ClN3 O3 S)

Compound Name

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

IUPAC name

2-[(E)-{[4-(13-benzothiazol-2-yl)phenyl]imino}methyl]-4-chloro-35-dimethyl-6-nitrophenol

SMILES

Cc(c(Cl)c1C)c(/C=N/c(cc2)ccc2-c2nc(cccc3)c3s2)c(O)c1[N+]([O-])=O

InChI

InChI=1S/C22H16ClN3O3S/c1-12-16(21(27)20(26(28)29)13(2)19(12)23)11-24-15-9-7-14(8-10-15)22-25-17-5-3-4-6-18(17)30-22/h3-11,27H,1-2H3

InChI Key

RQYFPRUDFYKMSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00822444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.91

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

6.706

Distribution Coefficient, logD

4.926

Water Solubility, LogSw

-6.20

Polar Surface Area

66.074

Acid Dissociation Constant (pKa)

5.63

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

8005-7947 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 8005-7947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-7947?
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What is the minimum amount of 8005-7947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-7947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-7947
  • 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 8005-7947 available by request