5591-2912 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide

5591-2912 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide
5591-2912 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-2912
N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide

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

5591-2912

Molecular Formula

C25H18N2O3S3 (C25 H18 N2 O3 S3)

Compound Name

N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide

IUPAC name

N-[(1Z)-3-(13-benzothiazol-2-ylsulfanyl)-4-oxo-14-dihydronaphthalen-1-ylidene]-4-ethylbenzene-1-sulfonamide

SMILES

CCc(cc1)ccc1S(/N=C(/C=C1Sc2nc(cccc3)c3s2)\c(cccc2)c2C1=O)(=O)=O

InChI

InChI=1S/C25H18N2O3S3/c1-2-16-11-13-17(14-12-16)33(29,30)27-21-15-23(24(28)19-8-4-3-7-18(19)21)32-25-26-20-9-5-6-10-22(20)31-25/h3-15H,2H2,1H3

InChI Key

PHSIZVVDRGZEDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03471951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.857

Distribution Coefficient, logD

6.857

Water Solubility, LogSw

-5.81

Polar Surface Area

61.066

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

References: we are preparing a list of scientific research reports with 5591-2912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-2912?
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What is the minimum amount of 5591-2912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-2912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-2912
  • 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 5591-2912 available by request