8013-5140 Screening compound: ethyl 4-{[6-[(4-chloroanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate

8013-5140 Screening compound: ethyl 4-{[6-[(4-chloroanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate
8013-5140 Screening compound: ethyl 4-{[6-[(4-chloroanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5140
ethyl 4-{[6-[(4-chloroanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-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

8013-5140

Molecular Formula

C25H22ClN3O4S2 (C25 H22 ClN3 O4 S2)

Compound Name

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

IUPAC name

ethyl 4-{[(2E)-6-[(4-chlorophenyl)carbamoyl]-4-oxo-3-[(thiophen-2-yl)methyl]-13-thiazinan-2-ylidene]amino}benzoate

SMILES

CCOC(c(cc1)ccc1/N=C(\N(Cc1cccs1)C(C1)=O)/SC1C(Nc(cc1)ccc1Cl)=O)=O

InChI

InChI=1S/C25H22ClN3O4S2/c1-2-33-24(32)16-5-9-19(10-6-16)28-25-29(15-20-4-3-13-34-20)22(30)14-21(35-25)23(31)27-18-11-7-17(26)8-12-18/h3-13,21H,2,14-15H2,1H3,(H,27,31)/t21-/m0/s1

InChI Key

USOKXKLFMVXORT-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03764488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.05

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.571

Distribution Coefficient, logD

5.571

Water Solubility, LogSw

-5.95

Polar Surface Area

69.911

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

3.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 8013-5140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5140?
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What is the minimum amount of 8013-5140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5140
  • 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 8013-5140 available by request