5591-3598 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-2,5-dimethylbenzene-1-sulfonamide

5591-3598 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-2,5-dimethylbenzene-1-sulfonamide
5591-3598 Screening compound: N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-2,5-dimethylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3598
N-[(1Z)-3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1,4-dihydronaphthalen-1-ylidene]-2,5-dimethylbenzene-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

5591-3598

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]-2,5-dimethylbenzene-1-sulfonamide

IUPAC name

N-[(1Z)-3-(13-benzothiazol-2-ylsulfanyl)-4-oxo-14-dihydronaphthalen-1-ylidene]-25-dimethylbenzene-1-sulfonamide

SMILES

Cc1cc(S(/N=C(/C=C2Sc3nc(cccc4)c4s3)\c(cccc3)c3C2=O)(=O)=O)c(C)cc1

InChI

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

InChI Key

ZBQUIGBIWZBWBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03472590

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

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.543

Distribution Coefficient, logD

6.543

Water Solubility, LogSw

-5.72

Polar Surface Area

61.066

Acid Dissociation Constant (pKa)

27.12

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

5591-3598 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 5591-3598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3598?
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What is the minimum amount of 5591-3598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3598
  • 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 5591-3598 available by request