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

C15H21FN4O4S — CID 168884382

IUPAC5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CNC[C@@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C15H21FN4O4S/c1-8(2)5-17-6-9-3-10-11(18-9)4-12(21)15(14(10)16)20-7-13(22)19-25(20,23)24/h4,8-9,17-18,21H,3,5-7H2,1-2H3,(H,19,22)/t9-/m0/s1
InChIKeyIUMCCDRFHGAHRT-VIFPVBQESA-N
MW372.42 g/mol
LogP0.29
Rot. Bonds5

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

5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884382) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884382
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC Name5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CNC[C@@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C15H21FN4O4S/c1-8(2)5-17-6-9-3-10-11(18-9)4-12(21)15(14(10)16)20-7-13(22)19-25(20,23)24/h4,8-9,17-18,21H,3,5-7H2,1-2H3,(H,19,22)/t9-/m0/s1
InChIKeyIUMCCDRFHGAHRT-VIFPVBQESA-N
XLogP0.29
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884382) is 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CNC[C@@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1.
What is the InChIKey of 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is IUMCCDRFHGAHRT-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21FN4O4S/c1-8(2)5-17-6-9-3-10-11(18-9)4-12(21)15(14(10)16)20-7-13(22)19-25(20,23)24/h4,8-9,17-18,21H,3,5-7H2,1-2H3,(H,19,22)/t9-/m0/s1.
What are the key properties of 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 372.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-fluoro-6-hydroxy-2-[(2-methylpropylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).