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

C14H13FN4O4S — CID 168900383

IUPAC5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(C4CC4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H13FN4O4S/c15-13-9(10-5-18(7-16-10)8-1-2-8)3-4-11(20)14(13)19-6-12(21)17-24(19,22)23/h3-5,7-8,20H,1-2,6H2,(H,17,21)
InChIKeyXEQYIEOPHWOSLU-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.91
Rot. Bonds3

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

5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900383) has the molecular formula C14H13FN4O4S and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900383
Molecular FormulaC14H13FN4O4S
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(C4CC4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H13FN4O4S/c15-13-9(10-5-18(7-16-10)8-1-2-8)3-4-11(20)14(13)19-6-12(21)17-24(19,22)23/h3-5,7-8,20H,1-2,6H2,(H,17,21)
InChIKeyXEQYIEOPHWOSLU-UHFFFAOYSA-N
XLogP0.91
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900383) is 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(C4CC4)cn3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XEQYIEOPHWOSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O4S/c15-13-9(10-5-18(7-16-10)8-1-2-8)3-4-11(20)14(13)19-6-12(21)17-24(19,22)23/h3-5,7-8,20H,1-2,6H2,(H,17,21).
What are the key properties of 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 352.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-cyclopropylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).