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

C15H18FN3O2S — CID 168900456

IUPAC5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one
SMILESCCCC1C=C(c2ccc(O)c(N3CC(=O)NS3)c2F)CN1
InChIInChI=1S/C15H18FN3O2S/c1-2-3-10-6-9(7-17-10)11-4-5-12(20)15(14(11)16)19-8-13(21)18-22-19/h4-6,10,17,20H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyUMRXLUQPJRKLDQ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.19
Rot. Bonds4

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

5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one (PubChem CID 168900456) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one
PubChem CID168900456
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one
SMILESCCCC1C=C(c2ccc(O)c(N3CC(=O)NS3)c2F)CN1
InChIInChI=1S/C15H18FN3O2S/c1-2-3-10-6-9(7-17-10)11-4-5-12(20)15(14(11)16)19-8-13(21)18-22-19/h4-6,10,17,20H,2-3,7-8H2,1H3,(H,18,21)
InChIKeyUMRXLUQPJRKLDQ-UHFFFAOYSA-N
XLogP2.19
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one (CID 168900456) is 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one is CCCC1C=C(c2ccc(O)c(N3CC(=O)NS3)c2F)CN1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one?
The InChIKey is UMRXLUQPJRKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-2-3-10-6-9(7-17-10)11-4-5-12(20)15(14(11)16)19-8-13(21)18-22-19/h4-6,10,17,20H,2-3,7-8H2,1H3,(H,18,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one has a molecular weight of 323.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-(5-propyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).