5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H16FN3O4S — CID 169242033

IUPAC5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCNC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C13H16FN3O4S/c14-10-4-9(3-8-1-2-15-6-8)5-11(18)13(10)17-7-12(19)16-22(17,20)21/h4-5,8,15,18H,1-3,6-7H2,(H,16,19)
InChIKeyGCQFYWPWFKKSPE-UHFFFAOYSA-N
MW329.35 g/mol
LogP-0.14
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169242033) has the molecular formula C13H16FN3O4S and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169242033
Molecular FormulaC13H16FN3O4S
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCNC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C13H16FN3O4S/c14-10-4-9(3-8-1-2-15-6-8)5-11(18)13(10)17-7-12(19)16-22(17,20)21/h4-5,8,15,18H,1-3,6-7H2,(H,16,19)
InChIKeyGCQFYWPWFKKSPE-UHFFFAOYSA-N
XLogP-0.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.14
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-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169242033) is 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCNC3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GCQFYWPWFKKSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4S/c14-10-4-9(3-8-1-2-15-6-8)5-11(18)13(10)17-7-12(19)16-22(17,20)21/h4-5,8,15,18H,1-3,6-7H2,(H,16,19).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 329.35 g/mol, XLogP of -0.14, 3 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-4-(pyrrolidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169242033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).