3013-0270 Screening compound: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3013-0270 Screening compound: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
3013-0270 Screening compound: 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3013-0270
3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

3013-0270

Molecular Formula

C14H14N8O4S3 (C14 H14 N8 O4 S3)

Compound Name

3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-{[(5-methyl-134-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1234-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cc1nnc(SCC(CSC2C3NC(Cn4nnnc4)=O)=C(C(O)=O)N2C3=O)s1

InChI

InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)

InChI Key

MLYYVTUWGNIJIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00767909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.51

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

-0.783

Distribution Coefficient, logD

-6.045

Water Solubility, LogSw

-1.30

Polar Surface Area

132.089

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

-6.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.90

3013-0270 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiparasite Library (23996 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3013-0270 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3013-0270 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3013-0270
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3013-0270
  • 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 3013-0270 available by request