5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H11F3N4O4S — CID 168900509

IUPAC5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H11F3N4O4S/c18-9-3-10(19)5-11(4-9)23-6-13(21-8-23)12-1-2-14(25)17(16(12)20)24-7-15(26)22-29(24,27)28/h1-6,8,25H,7H2,(H,22,26)
InChIKeyLRLYGMYUXMOZEJ-UHFFFAOYSA-N
MW424.36 g/mol
LogP1.84
Rot. Bonds3

About 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900509) has the molecular formula C17H11F3N4O4S and a molecular weight of 424.36 g/mol. Its IUPAC name is 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900509
Molecular FormulaC17H11F3N4O4S
Molecular Weight424.36 g/mol
Exact Mass424.05
IUPAC Name5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H11F3N4O4S/c18-9-3-10(19)5-11(4-9)23-6-13(21-8-23)12-1-2-14(25)17(16(12)20)24-7-15(26)22-29(24,27)28/h1-6,8,25H,7H2,(H,22,26)
InChIKeyLRLYGMYUXMOZEJ-UHFFFAOYSA-N
XLogP1.84
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900509) is 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(-c4cc(F)cc(F)c4)cn3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LRLYGMYUXMOZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4S/c18-9-3-10(19)5-11(4-9)23-6-13(21-8-23)12-1-2-14(25)17(16(12)20)24-7-15(26)22-29(24,27)28/h1-6,8,25H,7H2,(H,22,26).
What are the key properties of 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 424.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3,5-difluorophenyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).