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

C16H19F2N3O5S — CID 168884360

IUPAC5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2(CF)CC2)O3)S(=O)(=O)N1
InChIInChI=1S/C16H19F2N3O5S/c17-7-16(1-2-16)8-19-5-9-3-10-12(26-9)4-11(22)15(14(10)18)21-6-13(23)20-27(21,24)25/h4,9,19,22H,1-3,5-8H2,(H,20,23)/t9-/m1/s1
InChIKeyRPARKLQBQBMNHP-SECBINFHSA-N
MW403.41 g/mol
LogP0.36
Rot. Bonds6

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

5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884360) has the molecular formula C16H19F2N3O5S and a molecular weight of 403.41 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884360
Molecular FormulaC16H19F2N3O5S
Molecular Weight403.41 g/mol
Exact Mass403.10
IUPAC Name5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2(CF)CC2)O3)S(=O)(=O)N1
InChIInChI=1S/C16H19F2N3O5S/c17-7-16(1-2-16)8-19-5-9-3-10-12(26-9)4-11(22)15(14(10)18)21-6-13(23)20-27(21,24)25/h4,9,19,22H,1-3,5-8H2,(H,20,23)/t9-/m1/s1
InChIKeyRPARKLQBQBMNHP-SECBINFHSA-N
XLogP0.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884360) is 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2(CF)CC2)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is RPARKLQBQBMNHP-SECBINFHSA-N. The full InChI is InChI=1S/C16H19F2N3O5S/c17-7-16(1-2-16)8-19-5-9-3-10-12(26-9)4-11(22)15(14(10)18)21-6-13(23)20-27(21,24)25/h4,9,19,22H,1-3,5-8H2,(H,20,23)/t9-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 403.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-2-[[[1-(fluoromethyl)cyclopropyl]methylamino]methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).