2738-0378 Screening compound: (2Z)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide

2738-0378 Screening compound: (2Z)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
2738-0378 Screening compound: (2Z)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2738-0378
(2Z)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-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

2738-0378

Molecular Formula

C27H21ClF3N3O4S (C27 H21 ClF3 N3 O4 S)

Compound Name

(2Z)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide

IUPAC name

(2Z)-3-[(2H-13-benzodioxol-5-yl)methyl]-N-(3-chloro-4-methylphenyl)-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-13-thiazinane-6-carboxamide

SMILES

Cc(ccc(NC(C(CC(N1Cc(cc2)cc3c2OCO3)=O)S/C1=N\c1cc(C(F)(F)F)ccc1)=O)c1)c1Cl

InChI

InChI=1S/C27H21ClF3N3O4S/c1-15-5-7-19(11-20(15)28)32-25(36)23-12-24(35)34(13-16-6-8-21-22(9-16)38-14-37-21)26(39-23)33-18-4-2-3-17(10-18)27(29,30)31/h2-11,23H,12-14H2,1H3,(H,32,36)/t23-/m0/s1

InChI Key

HHNVFRQJLVYHCN-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03917045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.016

Distribution Coefficient, logD

7.015

Water Solubility, LogSw

-6.48

Polar Surface Area

65.254

Acid Dissociation Constant (pKa)

10.50

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

2738-0378 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 2738-0378 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2738-0378?
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What is the minimum amount of 2738-0378 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2738-0378
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2738-0378
  • 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 2738-0378 available by request