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

C15H18FN3O4S — CID 168900428

IUPAC5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOCCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C15H18FN3O4S/c1-23-5-4-10-6-9(7-17-10)11-2-3-12(20)15(14(11)16)19-8-13(21)18-24(19)22/h2-3,6,10,17,20H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyFYDKWQWUGDDQPM-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.44
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900428) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-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-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900428
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCOCCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1
InChIInChI=1S/C15H18FN3O4S/c1-23-5-4-10-6-9(7-17-10)11-2-3-12(20)15(14(11)16)19-8-13(21)18-24(19)22/h2-3,6,10,17,20H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyFYDKWQWUGDDQPM-UHFFFAOYSA-N
XLogP0.44
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-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-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900428) is 5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is COCCC1C=C(c2ccc(O)c(N3CC(=O)NS3=O)c2F)CN1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FYDKWQWUGDDQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-23-5-4-10-6-9(7-17-10)11-2-3-12(20)15(14(11)16)19-8-13(21)18-24(19)22/h2-3,6,10,17,20H,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[5-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 355.39 g/mol, XLogP of 0.44, 5 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-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).