4400-0008 Screening compound: 2-{[(2Z)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

4400-0008 Screening compound: 2-{[(2Z)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
4400-0008 Screening compound: 2-{[(2Z)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4400-0008
2-{[(2Z)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-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

4400-0008

Molecular Formula

C19H18N2O3S3 (C19 H18 N2 O3 S3)

Compound Name

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

IUPAC name

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

SMILES

CN1c(cccc2)c2S/C1=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C19H18N2O3S3/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3

InChI Key

WPQLRQZQPKHPDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017046

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.824

Distribution Coefficient, logD

2.824

Water Solubility, LogSw

-3.38

Polar Surface Area

45.496

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

4400-0008 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4400-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4400-0008?
Check Price and Availability of 4400-0008, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4400-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4400-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4400-0008
  • 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 4400-0008 available by request