D136-0097 Screening compound: N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

D136-0097 Screening compound: N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide
D136-0097 Screening compound: N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D136-0097
N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

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

D136-0097

Molecular Formula

C26H19FN2O3S (C26 H19 FN2 O3 S)

Compound Name

N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-1-oxo-3-phenyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

IUPAC name

N-{5-[(4-fluorophenyl)methyl]-13-thiazol-2-yl}-1-oxo-3-phenyl-34-dihydro-1H-2-benzopyran-6-carboxamide

SMILES

O=C(c(cc1)cc(CC(c2ccccc2)O2)c1C2=O)Nc1ncc(Cc(cc2)ccc2F)s1

InChI

InChI=1S/C26H19FN2O3S/c27-20-9-6-16(7-10-20)12-21-15-28-26(33-21)29-24(30)18-8-11-22-19(13-18)14-23(32-25(22)31)17-4-2-1-3-5-17/h1-11,13,15,23H,12,14H2,(H,28,29,30)/t23-/m1/s1

InChI Key

HGQCMQITCKMHNM-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD06438623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.051

Distribution Coefficient, logD

5.857

Water Solubility, LogSw

-5.91

Polar Surface Area

54.179

Acid Dissociation Constant (pKa)

7.65

Base Dissociation Constant (pKb)

0.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

D136-0097 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D136-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D136-0097?
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What is the minimum amount of D136-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D136-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D136-0097
  • 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 D136-0097 available by request