K780-0659 Screening compound: methyl 4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

K780-0659 Screening compound: methyl 4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
K780-0659 Screening compound: methyl 4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K780-0659
methyl 4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

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

K780-0659

Molecular Formula

C17H14ClNO3S (C17 H14 ClNO3 S)

Compound Name

methyl 4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

IUPAC name

methyl 4-[(4-chlorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazine-6-carboxylate

SMILES

COC(c(cc1)cc(N2Cc(cc3)ccc3Cl)c1SCC2=O)=O

InChI

InChI=1S/C17H14ClNO3S/c1-22-17(21)12-4-7-15-14(8-12)19(16(20)10-23-15)9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3

InChI Key

DBTYVJZRLMSGLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01569175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.038

Distribution Coefficient, logD

4.038

Water Solubility, LogSw

-4.49

Polar Surface Area

36.793

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-8.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

K780-0659 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K780-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K780-0659?
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What is the minimum amount of K780-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K780-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K780-0659
  • 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 K780-0659 available by request