5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol

C16H20F3N3O4S — CID 172607981

IUPAC5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol
SMILESO=S1(=O)NC(O)CN1c1c(O)ccc(C2=C[C@@H](CCCC(F)F)NC2)c1F
InChIInChI=1S/C16H20F3N3O4S/c17-13(18)3-1-2-10-6-9(7-20-10)11-4-5-12(23)16(15(11)19)22-8-14(24)21-27(22,25)26/h4-6,10,13-14,20-21,23-24H,1-3,7-8H2/t10-,14?/m1/s1
InChIKeyBGDRYXYWSQVKER-IAPIXIRKSA-N
MW407.41 g/mol
LogP1.29
Rot. Bonds6

About 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol

5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol (PubChem CID 172607981) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol.

Molecular Properties

Compound Name5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol
PubChem CID172607981
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol
SMILESO=S1(=O)NC(O)CN1c1c(O)ccc(C2=C[C@@H](CCCC(F)F)NC2)c1F
InChIInChI=1S/C16H20F3N3O4S/c17-13(18)3-1-2-10-6-9(7-20-10)11-4-5-12(23)16(15(11)19)22-8-14(24)21-27(22,25)26/h4-6,10,13-14,20-21,23-24H,1-3,7-8H2/t10-,14?/m1/s1
InChIKeyBGDRYXYWSQVKER-IAPIXIRKSA-N
XLogP1.29
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol with MolForge

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Related Compounds

5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 172608018
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
CID 172608017
5-[2-fluoro-6-hydroxy-3-[(5S)-5-(2-methylcyclopropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172608168
5-[2-fluoro-6-hydroxy-3-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901110
5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158021318
1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-3-ol
CID 149403844
5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172607909
5-[2-fluoro-6-hydroxy-3-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958
5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900993
5-[3-[3-(2,5-dihydrofuran-3-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900754
tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607977

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?
The IUPAC name of 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol (CID 172607981) is 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol.
What is the SMILES notation for 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?
The canonical SMILES for 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol is O=S1(=O)NC(O)CN1c1c(O)ccc(C2=C[C@@H](CCCC(F)F)NC2)c1F.
What is the InChIKey of 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?
The InChIKey is BGDRYXYWSQVKER-IAPIXIRKSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c17-13(18)3-1-2-10-6-9(7-20-10)11-4-5-12(23)16(15(11)19)22-8-14(24)21-27(22,25)26/h4-6,10,13-14,20-21,23-24H,1-3,7-8H2/t10-,14?/m1/s1.
What are the key properties of 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol?
5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol has a molecular weight of 407.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5R)-5-(4,4-difluorobutyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-ol is sourced from PubChem (CID 172607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).