3681-1149 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

3681-1149 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate
3681-1149 Screening compound: 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1149
4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

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

3681-1149

Molecular Formula

C18H11ClN2O4S (C18 H11 ClN2 O4 S)

Compound Name

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

IUPAC name

4-[(46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

SMILES

O=C(c(cc1)ccc1Cl)Oc1ccc(C=C(C(NC(N2)=S)=O)C2=O)cc1

InChI

InChI=1S/C18H11ClN2O4S/c19-12-5-3-11(4-6-12)17(24)25-13-7-1-10(2-8-13)9-14-15(22)20-18(26)21-16(14)23/h1-9H,(H2,20,21,22,23,26)

InChI Key

HTCHVNSWFKKKPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00366935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.82

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.673

Distribution Coefficient, logD

3.247

Water Solubility, LogSw

-4.60

Polar Surface Area

70.004

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

References: we are preparing a list of scientific research reports with 3681-1149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1149?
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What is the minimum amount of 3681-1149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1149
  • 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 3681-1149 available by request