5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C11H12FN3O4S — CID 168884535

IUPAC5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CO)N3)S(=O)N1
InChIInChI=1S/C11H12FN3O4S/c12-10-6-1-5(4-16)13-7(6)2-8(17)11(10)15-3-9(18)14-20(15)19/h2,5,13,16-17H,1,3-4H2,(H,14,18)
InChIKeyUJKPNGYXFKZVJP-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.62
Rot. Bonds2

About 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884535) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884535
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC Name5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CO)N3)S(=O)N1
InChIInChI=1S/C11H12FN3O4S/c12-10-6-1-5(4-16)13-7(6)2-8(17)11(10)15-3-9(18)14-20(15)19/h2,5,13,16-17H,1,3-4H2,(H,14,18)
InChIKeyUJKPNGYXFKZVJP-UHFFFAOYSA-N
XLogP-0.62
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168884535) is 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(CO)N3)S(=O)N1.
What is the InChIKey of 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UJKPNGYXFKZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4S/c12-10-6-1-5(4-16)13-7(6)2-8(17)11(10)15-3-9(18)14-20(15)19/h2,5,13,16-17H,1,3-4H2,(H,14,18).
What are the key properties of 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 301.30 g/mol, XLogP of -0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-6-hydroxy-2-(hydroxymethyl)-2,3-dihydro-1H-indol-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).