1988-1594 Screening compound: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

1988-1594 Screening compound: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
1988-1594 Screening compound: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1988-1594
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

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

1988-1594

Molecular Formula

C20H16ClFN2O4S2 (C20 H16 ClFN2 O4 S2)

Compound Name

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

IUPAC name

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(34-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]acetamide

SMILES

COc(ccc(/C=C(\C(N1CC(Nc(cc2)cc(Cl)c2F)=O)=O)/SC1=S)c1)c1OC

InChI

InChI=1S/C20H16ClFN2O4S2/c1-27-15-6-3-11(7-16(15)28-2)8-17-19(26)24(20(29)30-17)10-18(25)23-12-4-5-14(22)13(21)9-12/h3-9H,10H2,1-2H3,(H,23,25)

InChI Key

RRBARMWDGURSTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01462922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.94

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.144

Distribution Coefficient, logD

4.138

Water Solubility, LogSw

-4.59

Polar Surface Area

54.853

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

-2.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

1988-1594 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 1988-1594 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1988-1594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1988-1594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1988-1594
  • 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 1988-1594 available by request