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

C16H21FN4O4S — CID 168884321

IUPAC5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2CC2)N3)S(=O)(=O)N1
InChIInChI=1S/C16H21FN4O4S/c17-15-11-5-10(7-18-4-3-9-1-2-9)19-12(11)6-13(22)16(15)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,1-5,7-8H2,(H,20,23)/t10-/m1/s1
InChIKeyDONSLYAHYYJCTE-SNVBAGLBSA-N
MW384.43 g/mol
LogP0.44
Rot. Bonds6

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

5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884321) has the molecular formula C16H21FN4O4S and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884321
Molecular FormulaC16H21FN4O4S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Name5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2CC2)N3)S(=O)(=O)N1
InChIInChI=1S/C16H21FN4O4S/c17-15-11-5-10(7-18-4-3-9-1-2-9)19-12(11)6-13(22)16(15)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,1-5,7-8H2,(H,20,23)/t10-/m1/s1
InChIKeyDONSLYAHYYJCTE-SNVBAGLBSA-N
XLogP0.44
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.44
H-Bond Donors ≤ 54
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)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884321) is 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2CC2)N3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DONSLYAHYYJCTE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21FN4O4S/c17-15-11-5-10(7-18-4-3-9-1-2-9)19-12(11)6-13(22)16(15)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,1-5,7-8H2,(H,20,23)/t10-/m1/s1.
What are the key properties of 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 384.43 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(2-cyclopropylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).