8014-6221 Screening compound: ethyl 4-({3-(1,3-benzodioxol-5-ylmethyl)-6-[(3-chloroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

8014-6221 Screening compound: ethyl 4-({3-(1,3-benzodioxol-5-ylmethyl)-6-[(3-chloroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate
8014-6221 Screening compound: ethyl 4-({3-(1,3-benzodioxol-5-ylmethyl)-6-[(3-chloroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-6221
ethyl 4-({3-(1,3-benzodioxol-5-ylmethyl)-6-[(3-chloroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

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

8014-6221

Molecular Formula

C28H24ClN3O6S (C28 H24 ClN3 O6 S)

Compound Name

ethyl 4-({3-(1,3-benzodioxol-5-ylmethyl)-6-[(3-chloroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

IUPAC name

ethyl 4-{[(2Z)-3-[(2H-13-benzodioxol-5-yl)methyl]-6-[(3-chlorophenyl)carbamoyl]-4-oxo-13-thiazinan-2-ylidene]amino}benzoate

SMILES

CCOC(c(cc1)ccc1/N=C(/N(Cc(cc1)cc2c1OCO2)C(C1)=O)\SC1C(Nc1cccc(Cl)c1)=O)=O

InChI

InChI=1S/C28H24ClN3O6S/c1-2-36-27(35)18-7-9-20(10-8-18)31-28-32(15-17-6-11-22-23(12-17)38-16-37-22)25(33)14-24(39-28)26(34)30-21-5-3-4-19(29)13-21/h3-13,24H,2,14-16H2,1H3,(H,30,34)/t24-/m0/s1

InChI Key

QPKQNCFOXJVCML-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03453766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

566.03

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.944

Distribution Coefficient, logD

5.944

Water Solubility, LogSw

-6.07

Polar Surface Area

86.008

Acid Dissociation Constant (pKa)

10.62

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.43

References: we are preparing a list of scientific research reports with 8014-6221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-6221?
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What is the minimum amount of 8014-6221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-6221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-6221
  • 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 8014-6221 available by request