C312-0018 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

C312-0018 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide
C312-0018 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C312-0018
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]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

C312-0018

Molecular Formula

C26H22N2O5S (C26 H22 N2 O5 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzothiazin-4-yl]acetamide

SMILES

COc1ccc(/C=C2/Sc(cccc3)c3N(CC(NCc(cc3)cc4c3OCO4)=O)C2=O)cc1

InChI

InChI=1S/C26H22N2O5S/c1-31-19-9-6-17(7-10-19)13-24-26(30)28(20-4-2-3-5-23(20)34-24)15-25(29)27-14-18-8-11-21-22(12-18)33-16-32-21/h2-13H,14-16H2,1H3,(H,27,29)

InChI Key

YBTANCVTOMSPNU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14747863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.524

Distribution Coefficient, logD

4.524

Water Solubility, LogSw

-4.29

Polar Surface Area

64.200

Acid Dissociation Constant (pKa)

14.77

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C312-0018 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 C312-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C312-0018?
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What is the minimum amount of C312-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C312-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C312-0018
  • 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 C312-0018 available by request