4400-0131 Screening compound: 2-{[(2Z)-3-(2-carboxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium

4400-0131 Screening compound: 2-{[(2Z)-3-(2-carboxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium
4400-0131 Screening compound: 2-{[(2Z)-3-(2-carboxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4400-0131
2-{[(2Z)-3-(2-carboxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium

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

4400-0131

Molecular Formula

C20H19N2O2S2 (C20 H19 N2 O2 S2)

Compound Name

2-{[(2Z)-3-(2-carboxyethyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium

IUPAC name

2-{[(2Z)-3-(2-carboxyethyl)-23-dihydro-13-benzothiazol-2-ylidene]methyl}-3-ethyl-13-benzothiazol-3-ium

SMILES

CC[n+]1c(/C=C2\Sc(cccc3)c3N2CCC(O)=O)sc2c1cccc2

InChI

InChI=1S/C20H18N2O2S2/c1-2-21-14-7-3-5-9-16(14)25-18(21)13-19-22(12-11-20(23)24)15-8-4-6-10-17(15)26-19/h3-10,13H,2,11-12H2,1H3/p+1

InChI Key

ATKYDGRTBMZFLG-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03447486

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

383.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.294

Distribution Coefficient, logD

1.787

Water Solubility, LogSw

-4.08

Polar Surface Area

30.780

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4400-0131 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)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4400-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4400-0131?
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What is the minimum amount of 4400-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4400-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4400-0131
  • 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 4400-0131 available by request