5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H16FN5O4S — CID 168900536

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(CCc4ccccc4)nn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H16FN5O4S/c19-17-13(6-7-15(25)18(17)24-11-16(26)21-29(24,27)28)14-10-23(22-20-14)9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,26)
InChIKeyKLWSYSAYRVFEBU-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.21
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900536) has the molecular formula C18H16FN5O4S and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900536
Molecular FormulaC18H16FN5O4S
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(CCc4ccccc4)nn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H16FN5O4S/c19-17-13(6-7-15(25)18(17)24-11-16(26)21-29(24,27)28)14-10-23(22-20-14)9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,26)
InChIKeyKLWSYSAYRVFEBU-UHFFFAOYSA-N
XLogP1.21
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900536) is 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(CCc4ccccc4)nn3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KLWSYSAYRVFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O4S/c19-17-13(6-7-15(25)18(17)24-11-16(26)21-29(24,27)28)14-10-23(22-20-14)9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,26).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 417.42 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[1-(2-phenylethyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).