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

C16H22FN3O5S — CID 168884319

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1
InChIInChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-7-10-5-11-13(25-10)6-12(21)16(15(11)17)20-8-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyWNZGTGRIWJWKKL-SNVBAGLBSA-N
MW387.43 g/mol
LogP0.65
Rot. Bonds6

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

5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884319) has the molecular formula C16H22FN3O5S and a molecular weight of 387.43 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884319
Molecular FormulaC16H22FN3O5S
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1
InChIInChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-7-10-5-11-13(25-10)6-12(21)16(15(11)17)20-8-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m1/s1
InChIKeyWNZGTGRIWJWKKL-SNVBAGLBSA-N
XLogP0.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884319) is 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-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-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)O1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WNZGTGRIWJWKKL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22FN3O5S/c1-9(2)3-4-18-7-10-5-11-13(25-10)6-12(21)16(15(11)17)20-8-14(22)19-26(20,23)24/h6,9-10,18,21H,3-5,7-8H2,1-2H3,(H,19,22)/t10-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 387.43 g/mol, XLogP of 0.65, 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-6-hydroxy-2-[(3-methylbutylamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).