2739-0180 Screening compound: (2Z)-2-[(4-chlorophenyl)imino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,4-dimethylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2739-0180 Screening compound: (2Z)-2-[(4-chlorophenyl)imino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,4-dimethylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
2739-0180 Screening compound: (2Z)-2-[(4-chlorophenyl)imino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,4-dimethylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2739-0180
(2Z)-2-[(4-chlorophenyl)imino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,4-dimethylphenyl)-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

2739-0180

Molecular Formula

C29H30ClN3O4S (C29 H30 ClN3 O4 S)

Compound Name

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

IUPAC name

(2Z)-2-[(4-chlorophenyl)imino]-3-[2-(34-dimethoxyphenyl)ethyl]-N-(24-dimethylphenyl)-4-oxo-13-thiazinane-6-carboxamide

SMILES

Cc(cc1)cc(C)c1NC(C(CC(N1CCc(cc2)cc(OC)c2OC)=O)S/C1=N\c(cc1)ccc1Cl)=O

InChI

InChI=1S/C29H30ClN3O4S/c1-18-5-11-23(19(2)15-18)32-28(35)26-17-27(34)33(29(38-26)31-22-9-7-21(30)8-10-22)14-13-20-6-12-24(36-3)25(16-20)37-4/h5-12,15-16,26H,13-14,17H2,1-4H3,(H,32,35)/t26-/m0/s1

InChI Key

PUALPTSJLQXXSP-SANMLTNESA-N

MDL Number (MFCD)

MFCD02145119

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.09

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.710

Distribution Coefficient, logD

5.710

Water Solubility, LogSw

-5.85

Polar Surface Area

62.680

Acid Dissociation Constant (pKa)

12.14

Base Dissociation Constant (pKb)

3.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

2739-0180 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 2739-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2739-0180?
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What is the minimum amount of 2739-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2739-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2739-0180
  • 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 2739-0180 available by request