G001-0708 Screening compound: 3-(1,3-benzodioxol-5-ylamino)-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

G001-0708 Screening compound: 3-(1,3-benzodioxol-5-ylamino)-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
G001-0708 Screening compound: 3-(1,3-benzodioxol-5-ylamino)-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound G001-0708
3-(1,3-benzodioxol-5-ylamino)-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

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

G001-0708

Molecular Formula

C17H13FN2O4S (C17 H13 FN2 O4 S)

Compound Name

3-(1,3-benzodioxol-5-ylamino)-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[(2H-13-benzodioxol-5-yl)amino]-5-(4-fluorophenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(Nc(cc1)cc2c1OCO2)=N1)=C(c(cc2)ccc2F)S1(=O)=O

InChI

InChI=1S/C17H13FN2O4S/c1-10-16(11-2-4-12(18)5-3-11)25(21,22)20-17(10)19-13-6-7-14-15(8-13)24-9-23-14/h2-8H,9H2,1H3,(H,19,20)

InChI Key

LVWREPQBCPQPJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14974236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.262

Distribution Coefficient, logD

3.258

Water Solubility, LogSw

-3.51

Polar Surface Area

67.960

Acid Dissociation Constant (pKa)

9.42

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

G001-0708 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with G001-0708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G001-0708?
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What is the minimum amount of G001-0708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G001-0708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G001-0708
  • 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 G001-0708 available by request