4400-0006 Screening compound: 3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

4400-0006 Screening compound: 3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium
4400-0006 Screening compound: 3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4400-0006
3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-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

4400-0006

Molecular Formula

C21H22N2O3S3 (C21 H22 N2 O3 S3)

Compound Name

3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

IUPAC name

3-ethyl-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-23-dihydro-13-benzothiazol-2-ylidene]methyl}-13-benzothiazol-3-ium

SMILES

CC[n+]1c(/C=C2\Sc(ccc(C)c3)c3N2CCCS([O-])(=O)=O)sc2c1cccc2

InChI

InChI=1S/C21H22N2O3S3/c1-3-22-16-7-4-5-8-18(16)27-20(22)14-21-23(11-6-12-29(24,25)26)17-13-15(2)9-10-19(17)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3

InChI Key

WGIANPJTBFJQSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.983

Distribution Coefficient, logD

3.983

Water Solubility, LogSw

-3.94

Polar Surface Area

45.455

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4400-0006 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 4400-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4400-0006?
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What is the minimum amount of 4400-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4400-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4400-0006
  • 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 4400-0006 available by request