8602-0416 Screening compound: 1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]urea

8602-0416 Screening compound: 1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]urea
8602-0416 Screening compound: 1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0416
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]urea

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

8602-0416

Molecular Formula

C19H14ClN5O4S (C19 H14 ClN5 O4 S)

Compound Name

1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-5,7-dioxo-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]urea

IUPAC name

1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)-57-dioxo-4H5H6H7H-[13]thiazolo[45-d]pyrimidin-2-yl]urea

SMILES

COc(cc1)ccc1N(c1c(C(N2)=O)sc(NC(Nc(cc3)ccc3Cl)=O)n1)C2=O

InChI

InChI=1S/C19H14ClN5O4S/c1-29-13-8-6-12(7-9-13)25-15-14(16(26)23-19(25)28)30-18(22-15)24-17(27)21-11-4-2-10(20)3-5-11/h2-9H,1H3,(H,23,26,28)(H2,21,22,24,27)

InChI Key

YKTATNGVZRZFPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06177181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.87

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.274

Distribution Coefficient, logD

4.257

Water Solubility, LogSw

-4.70

Polar Surface Area

90.783

Acid Dissociation Constant (pKa)

8.79

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.30

8602-0416 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8602-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0416?
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What is the minimum amount of 8602-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0416
  • 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 8602-0416 available by request