1365-0270 Screening compound: 2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium

1365-0270 Screening compound: 2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium
1365-0270 Screening compound: 2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 1365-0270
2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-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

1365-0270

Molecular Formula

C16H20NO3S2 (C16 H20 NO3 S2)

Compound Name

2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium

IUPAC name

2-[(1E)-2-[(carboxymethyl)sulfanyl]but-1-en-1-yl]-3-ethyl-5-methoxy-13-benzothiazol-3-ium

SMILES

CC/C(/SCC(O)=O)=C\c1[n+](CC)c(cc(cc2)OC)c2s1

InChI

InChI=1S/C16H19NO3S2/c1-4-12(21-10-16(18)19)9-15-17(5-2)13-8-11(20-3)6-7-14(13)22-15/h6-9H,4-5,10H2,1-3H3/p+1

InChI Key

YOEPXDGVNDPORP-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD01078719

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

338.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.761

Distribution Coefficient, logD

0.738

Water Solubility, LogSw

-3.95

Polar Surface Area

36.932

Acid Dissociation Constant (pKa)

4.38

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

1365-0270 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1365-0270 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1365-0270?
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What is the minimum amount of 1365-0270 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1365-0270
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1365-0270
  • 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 1365-0270 available by request