C700-0538 Screening compound: ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate

C700-0538 Screening compound: ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
C700-0538 Screening compound: ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0538
ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carbonyl]piperidine-3-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

C700-0538

Molecular Formula

C25H26N2O4S (C25 H26 N2 O4 S)

Compound Name

ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate

IUPAC name

ethyl 1-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzothiazine-6-carbonyl]piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(c(cc1)cc(NC2=O)c1S/C2=C/c1ccc(C)cc1)=O)=O

InChI

InChI=1S/C25H26N2O4S/c1-3-31-25(30)19-5-4-12-27(15-19)24(29)18-10-11-21-20(14-18)26-23(28)22(32-21)13-17-8-6-16(2)7-9-17/h6-11,13-14,19H,3-5,12,15H2,1-2H3,(H,26,28)/t19-/m0/s1

InChI Key

DEMAGNOFOPKKOF-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14784884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.280

Distribution Coefficient, logD

4.280

Water Solubility, LogSw

-4.18

Polar Surface Area

62.180

Acid Dissociation Constant (pKa)

13.86

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C700-0538 in Drug Discovery

Included in Screening Libraries

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C700-0538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0538?
Check Price and Availability of C700-0538, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C700-0538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0538
  • 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 C700-0538 available by request