3699-0533 Screening compound: (5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

3699-0533 Screening compound: (5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
3699-0533 Screening compound: (5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0533
(5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)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

3699-0533

Molecular Formula

C21H14BrN3O2S (C21 H14 BrN3 O2 S)

Compound Name

(5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-1-(4-bromophenyl)-5-[(1-phenyl-1H-pyrrol-2-yl)methylidene]-2-sulfanylidene-13-diazinane-46-dione

SMILES

O=C(/C(/C(N1c(cc2)ccc2Br)=O)=C\c2cccn2-c2ccccc2)NC1=S

InChI

InChI=1S/C21H14BrN3O2S/c22-14-8-10-16(11-9-14)25-20(27)18(19(26)23-21(25)28)13-17-7-4-12-24(17)15-5-2-1-3-6-15/h1-13H,(H,23,26,28)

InChI Key

QPIYHPLJAJBGIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624392

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.338

Distribution Coefficient, logD

4.014

Water Solubility, LogSw

-4.44

Polar Surface Area

42.758

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3699-0533 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3699-0533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0533?
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What is the minimum amount of 3699-0533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0533
  • 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 3699-0533 available by request