0841-0002 Screening compound: 2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

0841-0002 Screening compound: 2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium
0841-0002 Screening compound: 2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0841-0002
2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-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

0841-0002

Molecular Formula

C25H22ClN2O6S4 (C25 H22 ClN2 O6 S4)

Compound Name

2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

IUPAC name

2-{[(2Z)-5-chloro-3-(3-sulfonatopropyl)-23-dihydro-13-benzothiazol-2-ylidene]methyl}-1-(3-sulfonatopropyl)naphtho[12-d][13]thiazol-1-ium

SMILES

[O-]S(CCCN1c(cc(cc2)Cl)c2S/C1=C\c1[n+](CCCS([O-])(=O)=O)c(c2ccccc2cc2)c2s1)(=O)=O

InChI

InChI=1S/C25H23ClN2O6S4/c26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34)/p-1

InChI Key

NDNIDDRDSSLLQB-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD01115326

Chemical and Physical Properties

Saltdata

(C2H5)3NH+

Molecular Weight

610.18

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.723

Distribution Coefficient, logD

2.723

Water Solubility, LogSw

-3.42

Polar Surface Area

88.273

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

0841-0002 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 0841-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0841-0002?
Check Price and Availability of 0841-0002, 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 0841-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0841-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0841-0002
  • 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 0841-0002 available by request