D053-0404 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide

D053-0404 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide
D053-0404 Screening compound: 5-chloro-2-(ethanesulfonyl)-N-(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrimidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0404
5-chloro-2-(ethanesulfonyl)-N-(5-{[(2E)-3-phenylprop-2-en-1-yl]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

D053-0404

Molecular Formula

C18H16ClN5O3S3 (C18 H16 ClN5 O3 S3)

Compound Name

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

IUPAC name

5-chloro-2-(ethanesulfonyl)-N-(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-134-thiadiazol-2-yl)pyrimidine-4-carboxamide

SMILES

CCS(c(nc1)nc(C(Nc2nnc(SC/C=C/c3ccccc3)s2)=O)c1Cl)(=O)=O

InChI

InChI=1S/C18H16ClN5O3S3/c1-2-30(26,27)17-20-11-13(19)14(21-17)15(25)22-16-23-24-18(29-16)28-10-6-9-12-7-4-3-5-8-12/h3-9,11H,2,10H2,1H3,(H,22,23,25)

InChI Key

XWDBLVCGQHCNIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07425351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.01

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.550

Distribution Coefficient, logD

3.174

Water Solubility, LogSw

-4.54

Polar Surface Area

94.413

Acid Dissociation Constant (pKa)

6.04

Base Dissociation Constant (pKb)

-5.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D053-0404 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0404?
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What is the minimum amount of D053-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0404
  • 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 D053-0404 available by request