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

C15H18FN3O3S — CID 168900430

IUPAC5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)C1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C15H18FN3O3S/c1-8(2)11-5-9(6-17-11)10-3-4-12(20)15(14(10)16)19-7-13(21)18-23(19)22/h3-5,8,11,17,20H,6-7H2,1-2H3,(H,18,21)
InChIKeyGYSZDQGLBGVJMZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.06
Rot. Bonds3

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

5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900430) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-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-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900430
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)C1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C15H18FN3O3S/c1-8(2)11-5-9(6-17-11)10-3-4-12(20)15(14(10)16)19-7-13(21)18-23(19)22/h3-5,8,11,17,20H,6-7H2,1-2H3,(H,18,21)
InChIKeyGYSZDQGLBGVJMZ-UHFFFAOYSA-N
XLogP1.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.06
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-propan-2-yl-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-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900430) is 5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)C1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GYSZDQGLBGVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-8(2)11-5-9(6-17-11)10-3-4-12(20)15(14(10)16)19-7-13(21)18-23(19)22/h3-5,8,11,17,20H,6-7H2,1-2H3,(H,18,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(5-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 339.39 g/mol, XLogP of 1.06, 3 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-propan-2-yl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).