4311-2194 Screening compound: 5,6-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

4311-2194 Screening compound: 5,6-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium
4311-2194 Screening compound: 5,6-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4311-2194
5,6-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

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

4311-2194

Molecular Formula

C23H26N2O7S3 (C23 H26 N2 O7 S3)

Compound Name

5,6-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}-1,3-benzothiazol-3-ium

IUPAC name

56-dimethyl-3-(3-sulfonatopropyl)-2-{[(2Z)-3-(3-sulfopropyl)-23-dihydro-13-benzoxazol-2-ylidene]methyl}-13-benzothiazol-3-ium

SMILES

Cc(c(C)c1)cc2c1sc(/C=C1\Oc(cccc3)c3N1CCCS(O)(=O)=O)[n+]2CCCS([O-])(=O)=O

InChI

InChI=1S/C23H26N2O7S3/c1-16-13-19-21(14-17(16)2)33-23(25(19)10-6-12-35(29,30)31)15-22-24(9-5-11-34(26,27)28)18-7-3-4-8-20(18)32-22/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H-,26,27,28,29,30,31)

InChI Key

XTXGEQXTFXLHNF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709965

Chemical and Physical Properties

Saltdata

(C2H5)3N

Molecular Weight

538.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.462

Distribution Coefficient, logD

-7.964

Water Solubility, LogSw

-2.29

Polar Surface Area

96.059

Acid Dissociation Constant (pKa)

-2.03

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

4311-2194 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Carbonic Anhydrase II Library (4939 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4311-2194 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4311-2194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4311-2194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4311-2194
  • 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 4311-2194 available by request