2742-4812 Screening compound: methyl 4-[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-amido]benzoate

2742-4812 Screening compound: methyl 4-[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-amido]benzoate
2742-4812 Screening compound: methyl 4-[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2742-4812
methyl 4-[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-amido]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

2742-4812

Molecular Formula

C29H28FN3O6S (C29 H28 FN3 O6 S)

Compound Name

methyl 4-[(2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-amido]benzoate

IUPAC name

methyl 4-[(2Z)-3-[2-(34-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-13-thiazinane-6-amido]benzoate

SMILES

COC(c(cc1)ccc1NC(C(CC(N1CCc(cc2)cc(OC)c2OC)=O)S/C1=N\c(cc1)ccc1F)=O)=O

InChI

InChI=1S/C29H28FN3O6S/c1-37-23-13-4-18(16-24(23)38-2)14-15-33-26(34)17-25(40-29(33)32-22-11-7-20(30)8-12-22)27(35)31-21-9-5-19(6-10-21)28(36)39-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,31,35)/t25-/m0/s1

InChI Key

RMKJENXMRINGAC-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02144427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.454

Distribution Coefficient, logD

4.454

Water Solubility, LogSw

-4.29

Polar Surface Area

84.552

Acid Dissociation Constant (pKa)

10.81

Base Dissociation Constant (pKb)

3.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

References: we are preparing a list of scientific research reports with 2742-4812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2742-4812?
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What is the minimum amount of 2742-4812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2742-4812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2742-4812
  • 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 2742-4812 available by request