2324-0064 Screening compound: 3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium

2324-0064 Screening compound: 3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium
2324-0064 Screening compound: 3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 2324-0064
3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-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

2324-0064

Molecular Formula

C27H29N2O4S2 (C27 H29 N2 O4 S2)

Compound Name

3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium

IUPAC name

3-ethyl-2-[(1E)-2-{[(2Z)-3-ethyl-5-(methoxycarbonyl)-23-dihydro-13-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-5-(methoxycarbonyl)-13-benzothiazol-3-ium

SMILES

CC/C(/C=C1\Sc(ccc(C(OC)=O)c2)c2N1CC)=C\c1[n+](CC)c(cc(cc2)C(OC)=O)c2s1

InChI

InChI=1S/C27H29N2O4S2/c1-6-17(13-24-28(7-2)20-15-18(26(30)32-4)9-11-22(20)34-24)14-25-29(8-3)21-16-19(27(31)33-5)10-12-23(21)35-25/h9-16H,6-8H2,1-5H3/q+1

InChI Key

QGFASKMDATYGRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01841101

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

509.67

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

7.216

Distribution Coefficient, logD

7.216

Water Solubility, LogSw

-5.58

Polar Surface Area

44.490

Acid Dissociation Constant (pKa)

26.25

Base Dissociation Constant (pKb)

-4.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

2324-0064 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 2324-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2324-0064?
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What is the minimum amount of 2324-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2324-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2324-0064
  • 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 2324-0064 available by request