G001-0681 Screening compound: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

G001-0681 Screening compound: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
G001-0681 Screening compound: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound G001-0681
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-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

G001-0681

Molecular Formula

C14H13FN4O2S2 (C14 H13 FN4 O2 S2)

Compound Name

3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-5-(4-fluorophenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

n/a

SMILES

CCc1nnc(NC(C(C)=C2c(cc3)ccc3F)=NS2(=O)=O)s1

InChI

InChI=1S/C14H13FN4O2S2/c1-3-11-17-18-14(22-11)16-13-8(2)12(23(20,21)19-13)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,18,19)

InChI Key

SRQJGHDAPDBVMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14974218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.082

Distribution Coefficient, logD

1.917

Water Solubility, LogSw

-3.33

Polar Surface Area

74.885

Acid Dissociation Constant (pKa)

6.27

Base Dissociation Constant (pKb)

-2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

G001-0681 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with G001-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G001-0681?
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What is the minimum amount of G001-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G001-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G001-0681
  • 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 G001-0681 available by request