5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C16H20FN3O3S — CID 168900444

IUPAC5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C16H20FN3O3S/c1-9(2)5-11-6-10(7-18-11)12-3-4-13(21)16(15(12)17)20-8-14(22)19-24(20)23/h3-4,6,9,11,18,21H,5,7-8H2,1-2H3,(H,19,22)
InChIKeyQVZOUKGFVODJJZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.45
Rot. Bonds4

About 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900444) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900444
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C16H20FN3O3S/c1-9(2)5-11-6-10(7-18-11)12-3-4-13(21)16(15(12)17)20-8-14(22)19-24(20)23/h3-4,6,9,11,18,21H,5,7-8H2,1-2H3,(H,19,22)
InChIKeyQVZOUKGFVODJJZ-UHFFFAOYSA-N
XLogP1.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900444) is 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)CC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QVZOUKGFVODJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-9(2)5-11-6-10(7-18-11)12-3-4-13(21)16(15(12)17)20-8-14(22)19-24(20)23/h3-4,6,9,11,18,21H,5,7-8H2,1-2H3,(H,19,22).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 353.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).