D316-0400 Screening compound: 2-allyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-chlorobenzoate

D316-0400 Screening compound: 2-allyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-chlorobenzoate
D316-0400 Screening compound: 2-allyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0400
2-allyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-chlorobenzoate

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

D316-0400

Molecular Formula

C18H14ClNO4S (C18 H14 ClNO4 S)

Compound Name

2-allyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-chlorobenzoate

IUPAC name

11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl 2-chlorobenzoate

SMILES

C=CCN(C=C(c1c2cccc1)OC(c(cccc1)c1Cl)=O)S2(=O)=O

InChI

InChI=1S/C18H14ClNO4S/c1-2-11-20-12-16(14-8-4-6-10-17(14)25(20,22)23)24-18(21)13-7-3-5-9-15(13)19/h2-10,12H,1,11H2

InChI Key

KLGYKVFUUZNBTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.694

Distribution Coefficient, logD

3.694

Water Solubility, LogSw

-4.18

Polar Surface Area

51.481

Acid Dissociation Constant (pKa)

31.60

Base Dissociation Constant (pKb)

-11.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

D316-0400 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D316-0400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0400?
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What is the minimum amount of D316-0400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0400
  • 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 D316-0400 available by request