4-bromo-3-phenacyl-1,3-thiazolidin-2-one

C11H10BrNO2S — CID 67846103

IUPAC4-bromo-3-phenacyl-1,3-thiazolidin-2-one
SMILESO=C(CN1C(=O)SCC1Br)c1ccccc1
InChIInChI=1S/C11H10BrNO2S/c12-10-7-16-11(15)13(10)6-9(14)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyMAOOJWSVCHGOBO-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.76
Rot. Bonds3

About 4-bromo-3-phenacyl-1,3-thiazolidin-2-one

4-bromo-3-phenacyl-1,3-thiazolidin-2-one (PubChem CID 67846103) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-bromo-3-phenacyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-bromo-3-phenacyl-1,3-thiazolidin-2-one
PubChem CID67846103
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name4-bromo-3-phenacyl-1,3-thiazolidin-2-one
SMILESO=C(CN1C(=O)SCC1Br)c1ccccc1
InChIInChI=1S/C11H10BrNO2S/c12-10-7-16-11(15)13(10)6-9(14)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyMAOOJWSVCHGOBO-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-phenacyl-1,3-thiazolidin-2-one?
The IUPAC name of 4-bromo-3-phenacyl-1,3-thiazolidin-2-one (CID 67846103) is 4-bromo-3-phenacyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-bromo-3-phenacyl-1,3-thiazolidin-2-one?
The canonical SMILES for 4-bromo-3-phenacyl-1,3-thiazolidin-2-one is O=C(CN1C(=O)SCC1Br)c1ccccc1.
What is the InChIKey of 4-bromo-3-phenacyl-1,3-thiazolidin-2-one?
The InChIKey is MAOOJWSVCHGOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c12-10-7-16-11(15)13(10)6-9(14)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 4-bromo-3-phenacyl-1,3-thiazolidin-2-one?
4-bromo-3-phenacyl-1,3-thiazolidin-2-one has a molecular weight of 300.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-phenacyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 67846103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).