0456-0038 Screening compound: 3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

0456-0038 Screening compound: 3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate
0456-0038 Screening compound: 3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0456-0038
3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

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

0456-0038

Molecular Formula

C15H18NO4S3 (C15 H18 NO4 S3)

Compound Name

3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-2,3-dihydro-1,3-benzothiazol-3-yl]propane-1-sulfonate

IUPAC name

3-[(2Z)-5-methoxy-2-(2-sulfanylidenebutylidene)-23-dihydro-13-benzothiazol-3-yl]propane-1-sulfonate

SMILES

CCC(/C=C1\Sc(ccc(OC)c2)c2N1CCCS([O-])(=O)=O)=S

InChI

InChI=1S/C15H19NO4S3/c1-3-12(21)10-15-16(7-4-8-23(17,18)19)13-9-11(20-2)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18,19)/p-1

InChI Key

XCCQFFXWHDHDCN-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00602738

Chemical and Physical Properties

Saltdata

Na+

Molecular Weight

372.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.320

Distribution Coefficient, logD

2.320

Water Solubility, LogSw

-2.62

Polar Surface Area

52.504

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

-3.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

0456-0038 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0456-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0456-0038?
Check Price and Availability of 0456-0038, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0456-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0456-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0456-0038
  • 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 0456-0038 available by request