6427-0948 Screening compound: 5,6-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

6427-0948 Screening compound: 5,6-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
6427-0948 Screening compound: 5,6-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6427-0948
5,6-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

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

6427-0948

Molecular Formula

C16H14N2O8S2 (C16 H14 N2 O8 S2)

Compound Name

5,6-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

IUPAC name

56-dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-2H3H5H6H7H-thiopyrano[23-d][13]thiazole-56-dicarboxylate

SMILES

COC(C(C(C(OC)=O)SC(N1)=C2SC1=O)C2c(cc(cc1)[N+]([O-])=O)c1O)=O

InChI

InChI=1S/C16H14N2O8S2/c1-25-14(20)10-9(7-5-6(18(23)24)3-4-8(7)19)11-13(17-16(22)28-11)27-12(10)15(21)26-2/h3-5,9-10,12,19H,1-2H3,(H,17,22)

InChI Key

KEVXQYVXTVVSMH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04513824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.43

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.683

Distribution Coefficient, logD

2.462

Water Solubility, LogSw

-3.14

Polar Surface Area

115.499

Acid Dissociation Constant (pKa)

7.58

Base Dissociation Constant (pKb)

-2.56

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

31.30

References: we are preparing a list of scientific research reports with 6427-0948 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 6427-0948
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6427-0948
  • 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 6427-0948 available by request