5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H20FN3O5S — CID 168884315

IUPAC5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CNCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1
InChIInChI=1S/C15H20FN3O5S/c1-8(2)5-17-6-9-3-10-12(24-9)4-11(20)15(14(10)16)19-7-13(21)18-25(19,22)23/h4,8-9,17,20H,3,5-7H2,1-2H3,(H,18,21)
InChIKeyHUXYJQHPFMMYTC-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.26
Rot. Bonds5

About 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884315) has the molecular formula C15H20FN3O5S and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884315
Molecular FormulaC15H20FN3O5S
Molecular Weight373.41 g/mol
Exact Mass373.11
IUPAC Name5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CNCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1
InChIInChI=1S/C15H20FN3O5S/c1-8(2)5-17-6-9-3-10-12(24-9)4-11(20)15(14(10)16)19-7-13(21)18-25(19,22)23/h4,8-9,17,20H,3,5-7H2,1-2H3,(H,18,21)
InChIKeyHUXYJQHPFMMYTC-UHFFFAOYSA-N
XLogP0.26
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884315) is 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CNCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1.
What is the InChIKey of 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HUXYJQHPFMMYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O5S/c1-8(2)5-17-6-9-3-10-12(24-9)4-11(20)15(14(10)16)19-7-13(21)18-25(19,22)23/h4,8-9,17,20H,3,5-7H2,1-2H3,(H,18,21).
What are the key properties of 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 373.41 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).