D128-0013 Screening compound: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

D128-0013 Screening compound: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid
D128-0013 Screening compound: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0013
5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

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

D128-0013

Molecular Formula

C18H20N2O7S2 (C18 H20 N2 O7 S2)

Compound Name

5-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

IUPAC name

4-{[(2Z)-3-(23-dihydro-14-benzodioxin-6-yl)-55-dioxo-hexahydro-5lambda6-thieno[34-d][13]thiazol-2-ylidene]carbamoyl}butanoic acid

SMILES

OC(CCCC(/N=C1\SC(CS(C2)(=O)=O)C2N1c(cc1)cc2c1OCCO2)=O)=O

InChI

InChI=1S/C18H20N2O7S2/c21-16(2-1-3-17(22)23)19-18-20(12-9-29(24,25)10-15(12)28-18)11-4-5-13-14(8-11)27-7-6-26-13/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,22,23)

InChI Key

JYZYYGUCDGBFJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06644728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.5

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.555

Distribution Coefficient, logD

-3.152

Water Solubility, LogSw

-1.70

Polar Surface Area

97.895

Acid Dissociation Constant (pKa)

4.80

Base Dissociation Constant (pKb)

-1.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with D128-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0013?
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What is the minimum amount of D128-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0013
  • 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 D128-0013 available by request