5535-0894 Screening compound: methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoate

5535-0894 Screening compound: methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoate
5535-0894 Screening compound: methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5535-0894
methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)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

5535-0894

Molecular Formula

C17H16N4O3S (C17 H16 N4 O3 S)

Compound Name

methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoate

IUPAC name

methyl 4-(5-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1234-tetrazol-1-yl)benzoate

SMILES

COC(c(cc1)ccc1-n1nnnc1SCc(cccc1)c1OC)=O

InChI

InChI=1S/C17H16N4O3S/c1-23-15-6-4-3-5-13(15)11-25-17-18-19-20-21(17)14-9-7-12(8-10-14)16(22)24-2/h3-10H,11H2,1-2H3

InChI Key

QFCITOQUKIFZGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03668446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.692

Distribution Coefficient, logD

3.692

Water Solubility, LogSw

-3.96

Polar Surface Area

68.693

Acid Dissociation Constant (pKa)

24.41

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

5535-0894 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Antiparasite Library (23996 compounds)

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

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 5535-0894 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5535-0894?
Check Price and Availability of 5535-0894, 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 5535-0894 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5535-0894
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5535-0894
  • 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 5535-0894 available by request