C306-0127 Screening compound: N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide

C306-0127 Screening compound: N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide
C306-0127 Screening compound: N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C306-0127
N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide

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

C306-0127

Molecular Formula

C26H23ClN2O2S (C26 H23 ClN2 O2 S)

Compound Name

N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-2-[(2Z)-4-[(4-methylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]acetamide

SMILES

Cc1ccc(CN(c(cccc2)c2S/C2=C\C(NCCc(cc3)ccc3Cl)=O)C2=O)cc1

InChI

InChI=1S/C26H23ClN2O2S/c1-18-6-8-20(9-7-18)17-29-22-4-2-3-5-23(22)32-24(26(29)31)16-25(30)28-15-14-19-10-12-21(27)13-11-19/h2-13,16H,14-15,17H2,1H3,(H,28,30)

InChI Key

PUANDHXABQOEHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14746793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.650

Distribution Coefficient, logD

5.650

Water Solubility, LogSw

-5.76

Polar Surface Area

39.383

Acid Dissociation Constant (pKa)

14.09

Base Dissociation Constant (pKb)

-0.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C306-0127 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C306-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C306-0127?
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What is the minimum amount of C306-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C306-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C306-0127
  • 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 C306-0127 available by request