3684-0197 Screening compound: 5-{[1-(4-hydroxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

3684-0197 Screening compound: 5-{[1-(4-hydroxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
3684-0197 Screening compound: 5-{[1-(4-hydroxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3684-0197
5-{[1-(4-hydroxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-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

3684-0197

Molecular Formula

C19H19N3O3S (C19 H19 N3 O3 S)

Compound Name

5-{[1-(4-hydroxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-{[1-(4-hydroxyphenyl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-13-dimethyl-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cc(C=C(C(N(C)C(N2C)=S)=O)C2=O)c(C)n1-c(cc1)ccc1O

InChI

InChI=1S/C19H19N3O3S/c1-11-9-13(12(2)22(11)14-5-7-15(23)8-6-14)10-16-17(24)20(3)19(26)21(4)18(16)25/h5-10,23H,1-4H3

InChI Key

OKTCJEXPHQNXQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609193

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.286

Distribution Coefficient, logD

1.286

Water Solubility, LogSw

-2.01

Polar Surface Area

52.100

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

-2.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

3684-0197 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3684-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3684-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3684-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3684-0197
  • 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 3684-0197 available by request