4500-0331 Screening compound: ethyl 2-cyclohexyl-2-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}acetate

4500-0331 Screening compound: ethyl 2-cyclohexyl-2-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}acetate
4500-0331 Screening compound: ethyl 2-cyclohexyl-2-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4500-0331
ethyl 2-cyclohexyl-2-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}acetate

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

4500-0331

Molecular Formula

C25H28N2O3S (C25 H28 N2 O3 S)

Compound Name

ethyl 2-cyclohexyl-2-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl}acetate

IUPAC name

ethyl 2-cyclohexyl-2-{[4-(6-methyl-13-benzothiazol-2-yl)phenyl]carbamoyl}acetate

SMILES

CCOC(C(C1CCCCC1)C(Nc(cc1)ccc1-c1nc(ccc(C)c2)c2s1)=O)=O

InChI

InChI=1S/C25H28N2O3S/c1-3-30-25(29)22(17-7-5-4-6-8-17)23(28)26-19-12-10-18(11-13-19)24-27-20-14-9-16(2)15-21(20)31-24/h9-15,17,22H,3-8H2,1-2H3,(H,26,28)/t22-/m0/s1

InChI Key

UPSMKRFONYISLS-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02052625

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.973

Distribution Coefficient, logD

5.973

Water Solubility, LogSw

-5.27

Polar Surface Area

53.724

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

1.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4500-0331 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4500-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4500-0331?
Check Price and Availability of 4500-0331, 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 4500-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4500-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4500-0331
  • 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 4500-0331 available by request