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

C15H13F3N4O4S — CID 168900470

IUPAC5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nc1C1CC1(F)F
InChIInChI=1S/C15H13F3N4O4S/c1-21-5-9(19-14(21)8-4-15(8,17)18)7-2-3-10(23)13(12(7)16)22-6-11(24)20-27(22,25)26/h2-3,5,8,23H,4,6H2,1H3,(H,20,24)
InChIKeyVQJFIGLYVLZOJE-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.24
Rot. Bonds3

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

5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900470) has the molecular formula C15H13F3N4O4S and a molecular weight of 402.35 g/mol. Its IUPAC name is 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900470
Molecular FormulaC15H13F3N4O4S
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC Name5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nc1C1CC1(F)F
InChIInChI=1S/C15H13F3N4O4S/c1-21-5-9(19-14(21)8-4-15(8,17)18)7-2-3-10(23)13(12(7)16)22-6-11(24)20-27(22,25)26/h2-3,5,8,23H,4,6H2,1H3,(H,20,24)
InChIKeyVQJFIGLYVLZOJE-UHFFFAOYSA-N
XLogP1.24
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900470) is 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nc1C1CC1(F)F.
What is the InChIKey of 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VQJFIGLYVLZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4S/c1-21-5-9(19-14(21)8-4-15(8,17)18)7-2-3-10(23)13(12(7)16)22-6-11(24)20-27(22,25)26/h2-3,5,8,23H,4,6H2,1H3,(H,20,24).
What are the key properties of 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 402.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2,2-difluorocyclopropyl)-1-methylimidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).