C312-0042 Screening compound: N-butyl-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

C312-0042 Screening compound: N-butyl-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide
C312-0042 Screening compound: N-butyl-2-[(2Z)-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 C312-0042
N-butyl-2-[(2Z)-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

C312-0042

Molecular Formula

C22H24N2O3S (C22 H24 N2 O3 S)

Compound Name

N-butyl-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

IUPAC name

N-butyl-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzothiazin-4-yl]acetamide

SMILES

CCCCNC(CN(c(cccc1)c1S/C1=C\c(cc2)ccc2OC)C1=O)=O

InChI

InChI=1S/C22H24N2O3S/c1-3-4-13-23-21(25)15-24-18-7-5-6-8-19(18)28-20(22(24)26)14-16-9-11-17(27-2)12-10-16/h5-12,14H,3-4,13,15H2,1-2H3,(H,23,25)

InChI Key

OWIRQBFIKVHWAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14747875

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.265

Distribution Coefficient, logD

4.265

Water Solubility, LogSw

-4.14

Polar Surface Area

47.198

Acid Dissociation Constant (pKa)

15.12

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C312-0042 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 C312-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C312-0042?
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What is the minimum amount of C312-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C312-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C312-0042
  • 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 C312-0042 available by request