5789-0864 Screening compound: (5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one

5789-0864 Screening compound: (5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one
5789-0864 Screening compound: (5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5789-0864
(5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one

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

5789-0864

Molecular Formula

C17H17ClN2O3S (C17 H17 ClN2 O3 S)

Compound Name

(5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one

IUPAC name

(5Z)-5-{[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-propyl-2-sulfanylideneimidazolidin-4-one

SMILES

CCCN(C(/C(/N1)=C/c(cc2OC)cc(Cl)c2OCC#C)=O)C1=S

InChI

InChI=1S/C17H17ClN2O3S/c1-4-6-20-16(21)13(19-17(20)24)9-11-8-12(18)15(23-7-5-2)14(10-11)22-3/h2,8-10H,4,6-7H2,1,3H3,(H,19,24)

InChI Key

RVGOVKMAPHNPST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04086882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.791

Distribution Coefficient, logD

3.778

Water Solubility, LogSw

-4.28

Polar Surface Area

42.979

Acid Dissociation Constant (pKa)

8.93

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

5789-0864 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 5789-0864 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5789-0864?
Check Price and Availability of 5789-0864, 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 5789-0864 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5789-0864
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5789-0864
  • 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 5789-0864 available by request