4311-1814 Screening compound: 3-{2-[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1,3-benzothiazol-3-yl}propane-1-sulfonic acid

4311-1814 Screening compound: 3-{2-[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1,3-benzothiazol-3-yl}propane-1-sulfonic acid
4311-1814 Screening compound: 3-{2-[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1,3-benzothiazol-3-yl}propane-1-sulfonic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4311-1814
3-{2-[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1,3-benzothiazol-3-yl}propane-1-sulfonic acid

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

4311-1814

Molecular Formula

C13H12N2O4S4 (C13 H12 N2 O4 S4)

Compound Name

3-{2-[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2,3-dihydro-1,3-benzothiazol-3-yl}propane-1-sulfonic acid

IUPAC name

3-{2-[(5Z)-4-oxo-2-sulfanylidene-13-thiazolidin-5-ylidene]-23-dihydro-13-benzothiazol-3-yl}propane-1-sulfonic acid

SMILES

OS(CCCN(c(cccc1)c1S1)/C1=C(\C(N1)=O)/SC1=S)(=O)=O

InChI

InChI=1S/C13H12N2O4S4/c16-11-10(22-13(20)14-11)12-15(6-3-7-23(17,18)19)8-4-1-2-5-9(8)21-12/h1-2,4-5H,3,6-7H2,(H,14,16,20)(H,17,18,19)

InChI Key

JJYLSXUHDFUCGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02222798

Chemical and Physical Properties

Saltdata

(C2H5)3N

Molecular Weight

388.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.344

Distribution Coefficient, logD

-9.082

Water Solubility, LogSw

-2.21

Polar Surface Area

72.346

Acid Dissociation Constant (pKa)

-2.03

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4311-1814 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4311-1814 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4311-1814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4311-1814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4311-1814
  • 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 4311-1814 available by request