4872-0097 Screening compound: 2-[3,3-dichloro-1-nitro-2-(phenylsulfanyl)prop-2-en-1-ylidene]imidazolidine
Chemical Structure Depiction of ChemDiv screening compound 4872-0097
2-[3,3-dichloro-1-nitro-2-(phenylsulfanyl)prop-2-en-1-ylidene]imidazolidine
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
4872-0097
Molecular Formula
C12H11Cl2N3O2S (C12 H11 Cl2 N3 O2 S)
Compound Name
2-[3,3-dichloro-1-nitro-2-(phenylsulfanyl)prop-2-en-1-ylidene]imidazolidine
IUPAC name
2-[33-dichloro-1-nitro-2-(phenylsulfanyl)prop-2-en-1-ylidene]imidazolidine
SMILES
[O-][N+](C(C(Sc1ccccc1)=C(Cl)Cl)=C1NCCN1)=O
InChI
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
332.21
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.019
Distribution Coefficient, logD
3.019
Water Solubility, LogSw
-3.62
Polar Surface Area
55.362
Acid Dissociation Constant (pKa)
12.19
Base Dissociation Constant (pKb)
-4.74
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
16.70
4872-0097 in Drug Discovery
Included in Screening Libraries
Antiviral Annotated Library (21441 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Selective Target Activity Profiling Library (14702 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
New Agro Library (44492 compounds)
Included in 1.7M Stock Database
- Agro
References: we are preparing a list of scientific research reports with 4872-0097 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)