1439-0234 Screening compound: 3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-1,3-benzothiazol-3-ium

1439-0234 Screening compound: 3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-1,3-benzothiazol-3-ium
1439-0234 Screening compound: 3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 1439-0234
3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-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

1439-0234

Molecular Formula

C25H29N2O4S2 (C25 H29 N2 O4 S2)

Compound Name

3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-1,3-benzothiazol-3-ium

IUPAC name

3-(2-hydroxyethyl)-2-[(1E)-2-{[(2Z)-3-(2-hydroxyethyl)-6-methoxy-23-dihydro-13-benzothiazol-2-ylidene]methyl}but-1-en-1-yl]-6-methoxy-13-benzothiazol-3-ium

SMILES

CC/C(/C=C1\Sc(cc(cc2)OC)c2N1CCO)=C\c1[n+](CCO)c(ccc(OC)c2)c2s1

InChI

InChI=1S/C25H29N2O4S2/c1-4-17(13-24-26(9-11-28)20-7-5-18(30-2)15-22(20)32-24)14-25-27(10-12-29)21-8-6-19(31-3)16-23(21)33-25/h5-8,13-16,28-29H,4,9-12H2,1-3H3/q+1

InChI Key

QZTFAUYPDZBYBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01006715

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

485.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.194

Distribution Coefficient, logD

5.194

Water Solubility, LogSw

-5.07

Polar Surface Area

51.048

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

1.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

1439-0234 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Akt-Targeted Library (14764 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 1439-0234 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1439-0234 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1439-0234
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1439-0234
  • 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 1439-0234 available by request