5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one

C9H8BrFN2O3S — CID 168900943

IUPAC5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(Br)c(F)c1N1CC(=O)NS1=O
InChIInChI=1S/C9H8BrFN2O3S/c1-16-6-3-2-5(10)8(11)9(6)13-4-7(14)12-17(13)15/h2-3H,4H2,1H3,(H,12,14)
InChIKeyYNTNXDYXKLNFMP-UHFFFAOYSA-N
MW323.14 g/mol
LogP1.11
Rot. Bonds2

About 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one

5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900943) has the molecular formula C9H8BrFN2O3S and a molecular weight of 323.14 g/mol. Its IUPAC name is 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900943
Molecular FormulaC9H8BrFN2O3S
Molecular Weight323.14 g/mol
Exact Mass321.94
IUPAC Name5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(Br)c(F)c1N1CC(=O)NS1=O
InChIInChI=1S/C9H8BrFN2O3S/c1-16-6-3-2-5(10)8(11)9(6)13-4-7(14)12-17(13)15/h2-3H,4H2,1H3,(H,12,14)
InChIKeyYNTNXDYXKLNFMP-UHFFFAOYSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900943) is 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one is COc1ccc(Br)c(F)c1N1CC(=O)NS1=O.
What is the InChIKey of 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YNTNXDYXKLNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O3S/c1-16-6-3-2-5(10)8(11)9(6)13-4-7(14)12-17(13)15/h2-3H,4H2,1H3,(H,12,14).
What are the key properties of 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one?
5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 323.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-fluoro-6-methoxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).