4514-2031 Screening compound: (2Z)-N-(4-bromophenyl)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

4514-2031 Screening compound: (2Z)-N-(4-bromophenyl)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
4514-2031 Screening compound: (2Z)-N-(4-bromophenyl)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-2031
(2Z)-N-(4-bromophenyl)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

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

4514-2031

Molecular Formula

C21H22BrN3O2S (C21 H22 BrN3 O2 S)

Compound Name

(2Z)-N-(4-bromophenyl)-2-[(3,4-dimethylphenyl)imino]-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

IUPAC name

(2Z)-N-(4-bromophenyl)-2-[(34-dimethylphenyl)imino]-3-ethyl-4-oxo-13-thiazinane-6-carboxamide

SMILES

CCN(C(CC(C(Nc(cc1)ccc1Br)=O)S1)=O)/C1=N/c1cc(C)c(C)cc1

InChI

InChI=1S/C21H22BrN3O2S/c1-4-25-19(26)12-18(20(27)23-16-9-6-15(22)7-10-16)28-21(25)24-17-8-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,23,27)/t18-/m0/s1

InChI Key

JOTWDAASGRSOFM-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02147389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.563

Distribution Coefficient, logD

5.559

Water Solubility, LogSw

-5.29

Polar Surface Area

48.135

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

5.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 4514-2031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-2031?
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What is the minimum amount of 4514-2031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-2031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-2031
  • 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 4514-2031 available by request