5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H16FN3O5S — CID 168900499

IUPAC5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3CNC(CO)C3)c2F)S(=O)(=O)N1
InChIInChI=1S/C13H16FN3O5S/c14-12-9(7-3-8(6-18)15-4-7)1-2-10(19)13(12)17-5-11(20)16-23(17,21)22/h1-2,7-8,15,18-19H,3-6H2,(H,16,20)
InChIKeySUIRDZLTTZSZMG-UHFFFAOYSA-N
MW345.35 g/mol
LogP-0.85
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900499) has the molecular formula C13H16FN3O5S and a molecular weight of 345.35 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900499
Molecular FormulaC13H16FN3O5S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3CNC(CO)C3)c2F)S(=O)(=O)N1
InChIInChI=1S/C13H16FN3O5S/c14-12-9(7-3-8(6-18)15-4-7)1-2-10(19)13(12)17-5-11(20)16-23(17,21)22/h1-2,7-8,15,18-19H,3-6H2,(H,16,20)
InChIKeySUIRDZLTTZSZMG-UHFFFAOYSA-N
XLogP-0.85
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900499) is 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(C3CNC(CO)C3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is SUIRDZLTTZSZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O5S/c14-12-9(7-3-8(6-18)15-4-7)1-2-10(19)13(12)17-5-11(20)16-23(17,21)22/h1-2,7-8,15,18-19H,3-6H2,(H,16,20).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 345.35 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[5-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).