C998-0087 Screening compound: ethyl 4-({2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-4-fluoroanilino]acetyl}amino)benzoate

C998-0087 Screening compound: ethyl 4-({2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-4-fluoroanilino]acetyl}amino)benzoate
C998-0087 Screening compound: ethyl 4-({2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-4-fluoroanilino]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0087
ethyl 4-({2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-4-fluoroanilino]acetyl}amino)benzoate

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

C998-0087

Molecular Formula

C22H22FN3O5S2 (C22 H22 FN3 O5 S2)

Compound Name

ethyl 4-({2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-4-fluoroanilino]acetyl}amino)benzoate

IUPAC name

ethyl 4-[2-({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}(4-fluorophenyl)amino)acetamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(CN(C1=NC(CS(C2)(=O)=O)C2S1)c(cc1)ccc1F)=O)=O

InChI

InChI=1S/C22H22FN3O5S2/c1-2-31-21(28)14-3-7-16(8-4-14)24-20(27)11-26(17-9-5-15(23)6-10-17)22-25-18-12-33(29,30)13-19(18)32-22/h3-10,18-19H,2,11-13H2,1H3,(H,24,27)

InChI Key

LTADTKZYEPUITL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.498

Distribution Coefficient, logD

3.498

Water Solubility, LogSw

-3.75

Polar Surface Area

83.918

Acid Dissociation Constant (pKa)

10.84

Base Dissociation Constant (pKb)

2.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with C998-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-0087?
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What is the minimum amount of C998-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0087
  • 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 C998-0087 available by request