3331-1827 Screening compound: 3-methyl-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Chemical Structure Depiction of ChemDiv screening compound 3331-1827
3-methyl-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic 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
3331-1827
Molecular Formula
C16H17NO3S2 (C16 H17 NO3 S2)
Compound Name
3-methyl-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
IUPAC name
3-methyl-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-13-thiazolidin-3-yl]butanoic acid
SMILES
CC(C)C(C(O)=O)N(C(/C(/S1)=C/c2ccc(C)cc2)=O)C1=S
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
335.45
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
3.348
Distribution Coefficient, logD
0.528
Water Solubility, LogSw
-3.25
Polar Surface Area
44.083
Acid Dissociation Constant (pKa)
4.58
Base Dissociation Constant (pKb)
-2.08
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
31.30
3331-1827 in Drug Discovery
Included in Screening Libraries
Anti-infective Library (19449 compounds)
Antimitotic Tubulin Library (17355 compounds)
Included in 1.7M Stock Database
- Infections
- Immune system
- animal
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Male
- Female
- Hemic and lymphatic
- Skin
References: we are preparing a list of scientific research reports with 3331-1827 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)