3853-0086 Screening compound: 2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium

3853-0086 Screening compound: 2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
3853-0086 Screening compound: 2-{[(2Z)-3-ethyl-5-methoxy-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 3853-0086
2-{[(2Z)-3-ethyl-5-methoxy-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

3853-0086

Molecular Formula

C21H22N2O4S3 (C21 H22 N2 O4 S3)

Compound Name

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

IUPAC name

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

SMILES

CCN1c(cc(cc2)OC)c2S/C1=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1

InChI

InChI=1S/C21H22N2O4S3/c1-3-22-17-13-15(27-2)9-10-19(17)29-20(22)14-21-23(11-6-12-30(24,25)26)16-7-4-5-8-18(16)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3

InChI Key

AHUYSEYRYADAAW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02578620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.751

Distribution Coefficient, logD

3.751

Water Solubility, LogSw

-3.98

Polar Surface Area

52.999

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

3853-0086 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 3853-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3853-0086?
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What is the minimum amount of 3853-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3853-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3853-0086
  • 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 3853-0086 available by request