5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H17FN2O6S — CID 155485030

IUPAC5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C16H17FN2O6S/c1-9(20)4-5-25-11-3-2-10-6-13(21)16(15(17)12(10)7-11)19-8-14(22)18-26(19,23)24/h2-3,6-7,9,20-21H,4-5,8H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyUUMUNQAHQUYRBJ-VIFPVBQESA-N
MW384.39 g/mol
LogP1.02
Rot. Bonds5

About 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485030) has the molecular formula C16H17FN2O6S and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485030
Molecular FormulaC16H17FN2O6S
Molecular Weight384.39 g/mol
Exact Mass384.08
IUPAC Name5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C16H17FN2O6S/c1-9(20)4-5-25-11-3-2-10-6-13(21)16(15(17)12(10)7-11)19-8-14(22)18-26(19,23)24/h2-3,6-7,9,20-21H,4-5,8H2,1H3,(H,18,22)/t9-/m0/s1
InChIKeyUUMUNQAHQUYRBJ-VIFPVBQESA-N
XLogP1.02
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485030) is 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is C[C@H](O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UUMUNQAHQUYRBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17FN2O6S/c1-9(20)4-5-25-11-3-2-10-6-13(21)16(15(17)12(10)7-11)19-8-14(22)18-26(19,23)24/h2-3,6-7,9,20-21H,4-5,8H2,1H3,(H,18,22)/t9-/m0/s1.
What are the key properties of 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 384.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).