2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one

C8H13BrN2O3S — CID 157452184

IUPAC2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/NC(=O)C(C)S1.CC(Br)C(=O)O
InChIInChI=1S/C5H8N2OS.C3H5BrO2/c1-3-4(8)7-5(6-2)9-3;1-2(4)3(5)6/h3H,1-2H3,(H,6,7,8);2H,1H3,(H,5,6)
InChIKeyBSXTYGZWWIFWFC-UHFFFAOYSA-N
MW297.17 g/mol
LogP1.08
Rot. Bonds1

About 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one

2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 157452184) has the molecular formula C8H13BrN2O3S and a molecular weight of 297.17 g/mol. Its IUPAC name is 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID157452184
Molecular FormulaC8H13BrN2O3S
Molecular Weight297.17 g/mol
Exact Mass295.98
IUPAC Name2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/NC(=O)C(C)S1.CC(Br)C(=O)O
InChIInChI=1S/C5H8N2OS.C3H5BrO2/c1-3-4(8)7-5(6-2)9-3;1-2(4)3(5)6/h3H,1-2H3,(H,6,7,8);2H,1H3,(H,5,6)
InChIKeyBSXTYGZWWIFWFC-UHFFFAOYSA-N
XLogP1.08
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 157452184) is 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1/NC(=O)C(C)S1.CC(Br)C(=O)O.
What is the InChIKey of 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is BSXTYGZWWIFWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS.C3H5BrO2/c1-3-4(8)7-5(6-2)9-3;1-2(4)3(5)6/h3H,1-2H3,(H,6,7,8);2H,1H3,(H,5,6).
What are the key properties of 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one?
2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 297.17 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoic acid;5-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 157452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).