5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H24FN3O4S — CID 169128171

IUPAC5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)CCC1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C17H24FN3O4S/c1-20(2)8-7-11-3-5-12-9-14(22)17(16(18)13(12)6-4-11)21-10-15(23)19-26(21,24)25/h9,11,22H,3-8,10H2,1-2H3,(H,19,23)
InChIKeyFZRZAVRUWZFFGN-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.16
Rot. Bonds4

About 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169128171) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169128171
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)CCC1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C17H24FN3O4S/c1-20(2)8-7-11-3-5-12-9-14(22)17(16(18)13(12)6-4-11)21-10-15(23)19-26(21,24)25/h9,11,22H,3-8,10H2,1-2H3,(H,19,23)
InChIKeyFZRZAVRUWZFFGN-UHFFFAOYSA-N
XLogP1.16
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169128171) is 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN(C)CCC1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1.
What is the InChIKey of 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FZRZAVRUWZFFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-20(2)8-7-11-3-5-12-9-14(22)17(16(18)13(12)6-4-11)21-10-15(23)19-26(21,24)25/h9,11,22H,3-8,10H2,1-2H3,(H,19,23).
What are the key properties of 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).