6253-0729 Screening compound: 3-(2-hydroxyethyl)-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

6253-0729 Screening compound: 3-(2-hydroxyethyl)-2-{[(2Z)-5-methyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium
6253-0729 Screening compound: 3-(2-hydroxyethyl)-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 6253-0729
3-(2-hydroxyethyl)-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

6253-0729

Molecular Formula

C21H22N2O4S3 (C21 H22 N2 O4 S3)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)cc(N2CCCS([O-])(=O)=O)c1S/C2=C\c1[n+](CCO)c(cccc2)c2s1

InChI

InChI=1S/C21H22N2O4S3/c1-15-7-8-19-17(13-15)22(9-4-12-30(25,26)27)20(29-19)14-21-23(10-11-24)16-5-2-3-6-18(16)28-21/h2-3,5-8,13-14,24H,4,9-12H2,1H3

InChI Key

PMPSHAFDUIOHIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711444

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.012

Distribution Coefficient, logD

3.012

Water Solubility, LogSw

-3.32

Polar Surface Area

62.365

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

6253-0729 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 6253-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6253-0729?
Check Price and Availability of 6253-0729, 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 6253-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6253-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6253-0729
  • 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 6253-0729 available by request