5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H21FN4O5S — CID 168884327

IUPAC5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CNCCC2COC2)N3)S(=O)(=O)N1
InChIInChI=1S/C16H21FN4O5S/c17-15-11-3-10(5-18-2-1-9-7-26-8-9)19-12(11)4-13(22)16(15)21-6-14(23)20-27(21,24)25/h4,9-10,18-19,22H,1-3,5-8H2,(H,20,23)
InChIKeyVFBSNCJYANFTMN-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.32
Rot. Bonds6

About 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884327) has the molecular formula C16H21FN4O5S and a molecular weight of 400.43 g/mol. Its IUPAC name is 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884327
Molecular FormulaC16H21FN4O5S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CNCCC2COC2)N3)S(=O)(=O)N1
InChIInChI=1S/C16H21FN4O5S/c17-15-11-3-10(5-18-2-1-9-7-26-8-9)19-12(11)4-13(22)16(15)21-6-14(23)20-27(21,24)25/h4,9-10,18-19,22H,1-3,5-8H2,(H,20,23)
InChIKeyVFBSNCJYANFTMN-UHFFFAOYSA-N
XLogP-0.32
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884327) is 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(CNCCC2COC2)N3)S(=O)(=O)N1.
What is the InChIKey of 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VFBSNCJYANFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O5S/c17-15-11-3-10(5-18-2-1-9-7-26-8-9)19-12(11)4-13(22)16(15)21-6-14(23)20-27(21,24)25/h4,9-10,18-19,22H,1-3,5-8H2,(H,20,23).
What are the key properties of 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 400.43 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-6-hydroxy-2-[[2-(oxetan-3-yl)ethylamino]methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).