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

C13H15FN2O4S — CID 169128209

IUPAC5-(4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCCCC3)S(=O)(=O)N1
InChIInChI=1S/C13H15FN2O4S/c14-12-9-5-3-1-2-4-8(9)6-10(17)13(12)16-7-11(18)15-21(16,19)20/h6,17H,1-5,7H2,(H,15,18)
InChIKeyPNIBANZVQKQBDK-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.98
Rot. Bonds1

About 5-(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-(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 169128209) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(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-(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 CID169128209
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name5-(4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCCCC3)S(=O)(=O)N1
InChIInChI=1S/C13H15FN2O4S/c14-12-9-5-3-1-2-4-8(9)6-10(17)13(12)16-7-11(18)15-21(16,19)20/h6,17H,1-5,7H2,(H,15,18)
InChIKeyPNIBANZVQKQBDK-UHFFFAOYSA-N
XLogP0.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(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-(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 169128209) is 5-(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-(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-(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 O=C1CN(c2c(O)cc3c(c2F)CCCCC3)S(=O)(=O)N1.
What is the InChIKey of 5-(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 PNIBANZVQKQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-12-9-5-3-1-2-4-8(9)6-10(17)13(12)16-7-11(18)15-21(16,19)20/h6,17H,1-5,7H2,(H,15,18).
What are the key properties of 5-(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-(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 314.34 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 169128209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).