3616-2781 Screening compound: 3-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea

3616-2781 Screening compound: 3-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea
3616-2781 Screening compound: 3-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 3616-2781
3-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea

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

3616-2781

Molecular Formula

C21H13Cl2N3O2S (C21 H13 Cl2 N3 O2 S)

Compound Name

3-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea

IUPAC name

3-[3-(5-chloro-13-benzoxazol-2-yl)phenyl]-1-(4-chlorobenzoyl)thiourea

SMILES

O=C(c(cc1)ccc1Cl)NC(Nc1cccc(-c2nc(cc(cc3)Cl)c3o2)c1)=S

InChI

InChI=1S/C21H13Cl2N3O2S/c22-14-6-4-12(5-7-14)19(27)26-21(29)24-16-3-1-2-13(10-16)20-25-17-11-15(23)8-9-18(17)28-20/h1-11H,(H2,24,26,27,29)

InChI Key

IXYIJLHCGJQBFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02615210

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.194

Distribution Coefficient, logD

6.190

Water Solubility, LogSw

-6.50

Polar Surface Area

50.050

Acid Dissociation Constant (pKa)

9.39

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3616-2781 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3616-2781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3616-2781?
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What is the minimum amount of 3616-2781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3616-2781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3616-2781
  • 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 3616-2781 available by request