4271-0001 Screening compound: ethyl 4-{[5-(hexylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoate

4271-0001 Screening compound: ethyl 4-{[5-(hexylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoate
4271-0001 Screening compound: ethyl 4-{[5-(hexylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4271-0001
ethyl 4-{[5-(hexylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoate

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

4271-0001

Molecular Formula

C18H23N3O3S2 (C18 H23 N3 O3 S2)

Compound Name

ethyl 4-{[5-(hexylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoate

IUPAC name

ethyl 4-{[5-(hexylsulfanyl)-134-thiadiazol-2-yl]carbamoyl}benzoate

SMILES

CCCCCCSc1nnc(NC(c(cc2)ccc2C(OCC)=O)=O)s1

InChI

InChI=1S/C18H23N3O3S2/c1-3-5-6-7-12-25-18-21-20-17(26-18)19-15(22)13-8-10-14(11-9-13)16(23)24-4-2/h8-11H,3-7,12H2,1-2H3,(H,19,20,22)

InChI Key

KTMANLMNXNHOQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.245

Distribution Coefficient, logD

6.141

Water Solubility, LogSw

-5.32

Polar Surface Area

66.989

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-3.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

4271-0001 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4271-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4271-0001?
Check Price and Availability of 4271-0001, 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 4271-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4271-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4271-0001
  • 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 4271-0001 available by request