5-(bromomethyl)-1,3-thiazolidin-2-one

C4H6BrNOS — CID 42647315

IUPAC5-(bromomethyl)-1,3-thiazolidin-2-one
SMILESO=C1NCC(CBr)S1
InChIInChI=1S/C4H6BrNOS/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
InChIKeySBLHKCAPCNGEQB-UHFFFAOYSA-N
MW196.07 g/mol
LogP1.21
Rot. Bonds1

About 5-(bromomethyl)-1,3-thiazolidin-2-one

5-(bromomethyl)-1,3-thiazolidin-2-one (PubChem CID 42647315) has the molecular formula C4H6BrNOS and a molecular weight of 196.07 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-thiazolidin-2-one
PubChem CID42647315
Molecular FormulaC4H6BrNOS
Molecular Weight196.07 g/mol
Exact Mass194.94
IUPAC Name5-(bromomethyl)-1,3-thiazolidin-2-one
SMILESO=C1NCC(CBr)S1
InChIInChI=1S/C4H6BrNOS/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
InChIKeySBLHKCAPCNGEQB-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.07
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-1,3-thiazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-thiazolidin-2-one?
The IUPAC name of 5-(bromomethyl)-1,3-thiazolidin-2-one (CID 42647315) is 5-(bromomethyl)-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-(bromomethyl)-1,3-thiazolidin-2-one?
The canonical SMILES for 5-(bromomethyl)-1,3-thiazolidin-2-one is O=C1NCC(CBr)S1.
What is the InChIKey of 5-(bromomethyl)-1,3-thiazolidin-2-one?
The InChIKey is SBLHKCAPCNGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNOS/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7).
What are the key properties of 5-(bromomethyl)-1,3-thiazolidin-2-one?
5-(bromomethyl)-1,3-thiazolidin-2-one has a molecular weight of 196.07 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-thiazolidin-2-one is sourced from PubChem (CID 42647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).