4299-0181 Screening compound: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

4299-0181 Screening compound: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
4299-0181 Screening compound: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4299-0181
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

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

4299-0181

Molecular Formula

C20H17BrN2O4S (C20 H17 BrN2 O4 S)

Compound Name

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-13-diazinane-46-dione

SMILES

CCOc(cc(/C=C(/C(NC(N1c(cc2)c(C)cc2Br)=S)=O)\C1=O)cc1)c1O

InChI

InChI=1S/C20H17BrN2O4S/c1-3-27-17-10-12(4-7-16(17)24)9-14-18(25)22-20(28)23(19(14)26)15-6-5-13(21)8-11(15)2/h4-10,24H,3H2,1-2H3,(H,22,25,28)

InChI Key

SDJYCWXAAHGIOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02628780

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.996

Distribution Coefficient, logD

3.238

Water Solubility, LogSw

-3.88

Polar Surface Area

63.686

Acid Dissociation Constant (pKa)

6.72

Base Dissociation Constant (pKb)

-9.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

4299-0181 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 4299-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4299-0181?
Check Price and Availability of 4299-0181, 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 4299-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4299-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4299-0181
  • 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 4299-0181 available by request