4514-0139 Screening compound: methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino}benzoate

4514-0139 Screening compound: methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino}benzoate
4514-0139 Screening compound: methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-0139
methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]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

4514-0139

Molecular Formula

C22H23N3O5S (C22 H23 N3 O5 S)

Compound Name

methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino}benzoate

IUPAC name

methyl 4-{[(2Z)-3-ethyl-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-13-thiazinan-2-ylidene]amino}benzoate

SMILES

CCN(C(CC(C(Nc(cc1)ccc1OC)=O)S1)=O)/C1=N/c(cc1)ccc1C(OC)=O

InChI

InChI=1S/C22H23N3O5S/c1-4-25-19(26)13-18(20(27)23-15-9-11-17(29-2)12-10-15)31-22(25)24-16-7-5-14(6-8-16)21(28)30-3/h5-12,18H,4,13H2,1-3H3,(H,23,27)/t18-/m0/s1

InChI Key

VUJNONPQHFNAHH-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02146732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.489

Distribution Coefficient, logD

3.489

Water Solubility, LogSw

-3.70

Polar Surface Area

76.853

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with 4514-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-0139?
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What is the minimum amount of 4514-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-0139
  • 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 4514-0139 available by request