2368-1459 Screening compound: ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

2368-1459 Screening compound: ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
2368-1459 Screening compound: ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2368-1459
ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)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

2368-1459

Molecular Formula

C26H22BrN3O4S (C26 H22 BrN3 O4 S)

Compound Name

ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

IUPAC name

ethyl 4-(3-{[(5E)-1-(4-bromophenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)benzoate

SMILES

CCOC(c(cc1)ccc1-n1c(C)c(/C=C(\C(NC(N2c(cc3)ccc3Br)=S)=O)/C2=O)cc1C)=O

InChI

InChI=1S/C26H22BrN3O4S/c1-4-34-25(33)17-5-9-20(10-6-17)29-15(2)13-18(16(29)3)14-22-23(31)28-26(35)30(24(22)32)21-11-7-19(27)8-12-21/h5-14H,4H2,1-3H3,(H,28,31,35)

InChI Key

LPWRGSYQGOUVAY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01541363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.996

Distribution Coefficient, logD

4.890

Water Solubility, LogSw

-4.65

Polar Surface Area

63.647

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

References: we are preparing a list of scientific research reports with 2368-1459 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2368-1459
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Delivery formats for 2368-1459
  • 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 2368-1459 available by request