D053-0398 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

D053-0398 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
D053-0398 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0398
5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

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

D053-0398

Molecular Formula

C17H16ClN5O3S3 (C17 H16 ClN5 O3 S3)

Compound Name

5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

IUPAC name

5-chloro-2-(ethanesulfonyl)-N-(5-{[(4-methylphenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)pyrimidine-4-carboxamide

SMILES

CCS(c(nc1)nc(C(Nc2nnc(SCc3ccc(C)cc3)s2)=O)c1Cl)(=O)=O

InChI

InChI=1S/C17H16ClN5O3S3/c1-3-29(25,26)16-19-8-12(18)13(20-16)14(24)21-15-22-23-17(28-15)27-9-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,21,22,24)

InChI Key

PAHCNMMIHVZLRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07425356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.935

Distribution Coefficient, logD

2.558

Water Solubility, LogSw

-4.14

Polar Surface Area

94.413

Acid Dissociation Constant (pKa)

6.04

Base Dissociation Constant (pKb)

-5.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

D053-0398 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0398?
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What is the minimum amount of D053-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0398
  • 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 D053-0398 available by request