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

C14H19FN4O5S — CID 168884316

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C14H19FN4O5S/c1-24-3-2-16-6-8-4-9-10(17-8)5-11(20)14(13(9)15)19-7-12(21)18-25(19,22)23/h5,8,16-17,20H,2-4,6-7H2,1H3,(H,18,21)/t8-/m1/s1
InChIKeyCBADUMQNTPGZDQ-MRVPVSSYSA-N
MW374.39 g/mol
LogP-0.72
Rot. Bonds6

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

5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884316) has the molecular formula C14H19FN4O5S and a molecular weight of 374.39 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884316
Molecular FormulaC14H19FN4O5S
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C14H19FN4O5S/c1-24-3-2-16-6-8-4-9-10(17-8)5-11(20)14(13(9)15)19-7-12(21)18-25(19,22)23/h5,8,16-17,20H,2-4,6-7H2,1H3,(H,18,21)/t8-/m1/s1
InChIKeyCBADUMQNTPGZDQ-MRVPVSSYSA-N
XLogP-0.72
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.72
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-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884316) is 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CBADUMQNTPGZDQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H19FN4O5S/c1-24-3-2-16-6-8-4-9-10(17-8)5-11(20)14(13(9)15)19-7-12(21)18-25(19,22)23/h5,8,16-17,20H,2-4,6-7H2,1H3,(H,18,21)/t8-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 374.39 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methoxyethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).