4571-0006 Screening compound: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-1,3-thiazole-5-carboxylate

4571-0006 Screening compound: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-1,3-thiazole-5-carboxylate
4571-0006 Screening compound: ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-1,3-thiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4571-0006
ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-1,3-thiazole-5-carboxylate

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

4571-0006

Molecular Formula

C18H19N3O3S3 (C18 H19 N3 O3 S3)

Compound Name

ethyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 2-[2-(13-benzothiazol-2-ylsulfanyl)butanamido]-4-methyl-13-thiazole-5-carboxylate

SMILES

CCC(C(Nc1nc(C)c(C(OCC)=O)s1)=O)Sc1nc(cccc2)c2s1

InChI

InChI=1S/C18H19N3O3S3/c1-4-12(25-18-20-11-8-6-7-9-13(11)26-18)15(22)21-17-19-10(3)14(27-17)16(23)24-5-2/h6-9,12H,4-5H2,1-3H3,(H,19,21,22)/t12-/m0/s1

InChI Key

ZBLLIMZTYJVGCF-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD03110696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.503

Distribution Coefficient, logD

5.399

Water Solubility, LogSw

-5.43

Polar Surface Area

63.788

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4571-0006 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4571-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4571-0006?
Check Price and Availability of 4571-0006, 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 4571-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4571-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4571-0006
  • 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 4571-0006 available by request