3338-3481 Screening compound: 4-[(1E)-2-(1,3-benzothiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenyl 4-(morpholine-4-sulfonyl)benzoate
Chemical Structure Depiction of ChemDiv screening compound 3338-3481
4-[(1E)-2-(1,3-benzothiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenyl 4-(morpholine-4-sulfonyl)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
3338-3481
Molecular Formula
C27H21N3O5S2 (C27 H21 N3 O5 S2)
Compound Name
4-[(1E)-2-(1,3-benzothiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenyl 4-(morpholine-4-sulfonyl)benzoate
IUPAC name
4-[(1E)-2-(13-benzothiazol-2-yl)-2-cyanoeth-1-en-1-yl]phenyl 4-(morpholine-4-sulfonyl)benzoate
SMILES
N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1OC(c(cc1)ccc1S(N1CCOCC1)(=O)=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
531.61
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
4.755
Distribution Coefficient, logD
4.755
Water Solubility, LogSw
-4.88
Polar Surface Area
86.741
Acid Dissociation Constant (pKa)
28.41
Base Dissociation Constant (pKb)
-3.27
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
14.80
3338-3481 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with 3338-3481 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.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)