0455-0022 Screening compound: 2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

0455-0022 Screening compound: 2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium
0455-0022 Screening compound: 2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0455-0022
2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-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

0455-0022

Molecular Formula

C29H30N2O4S3 (C29 H30 N2 O4 S3)

Compound Name

2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

IUPAC name

2-[(1E)-2-{[(2Z)-3-ethyl-5-methoxy-23-dihydro-13-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-1-(3-sulfonatopropyl)naphtho[12-d][13]thiazol-1-ium

SMILES

CC/C(/C=C1\Sc(ccc(OC)c2)c2N1CC)=C\c1[n+](CCCS([O-])(=O)=O)c(c2ccccc2cc2)c2s1

InChI

InChI=1S/C29H30N2O4S3/c1-4-20(17-27-30(5-2)24-19-22(35-3)12-14-25(24)36-27)18-28-31(15-8-16-38(32,33)34)29-23-10-7-6-9-21(23)11-13-26(29)37-28/h6-7,9-14,17-19H,4-5,8,15-16H2,1-3H3

InChI Key

KXCGSQMCYUGTHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00143040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

566.77

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.028

Distribution Coefficient, logD

6.028

Water Solubility, LogSw

-6.51

Polar Surface Area

52.504

Acid Dissociation Constant (pKa)

20.86

Base Dissociation Constant (pKb)

2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

0455-0022 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 0455-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0455-0022?
Check Price and Availability of 0455-0022, 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 0455-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0455-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0455-0022
  • 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 0455-0022 available by request