5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C17H20FN3O3S — CID 172608018

IUPAC5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3=CC(CCC4CC4)NC3)c2F)S(=O)N1
InChIInChI=1S/C17H20FN3O3S/c18-16-13(11-7-12(19-8-11)4-3-10-1-2-10)5-6-14(22)17(16)21-9-15(23)20-25(21)24/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23)
InChIKeyKERSVUDTSIKFSL-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.59
Rot. Bonds5

About 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 172608018) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID172608018
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3=CC(CCC4CC4)NC3)c2F)S(=O)N1
InChIInChI=1S/C17H20FN3O3S/c18-16-13(11-7-12(19-8-11)4-3-10-1-2-10)5-6-14(22)17(16)21-9-15(23)20-25(21)24/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23)
InChIKeyKERSVUDTSIKFSL-UHFFFAOYSA-N
XLogP1.59
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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;ethane
CID 172608017
5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168901053
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900552
5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900599
5-(3-bromo-2-fluoro-6-hydroxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900722
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
1-(2-methylpropanoyloxy)ethyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607935
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900710
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 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) is 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(C3=CC(CCC4CC4)NC3)c2F)S(=O)N1.
What is the InChIKey of 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KERSVUDTSIKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c18-16-13(11-7-12(19-8-11)4-3-10-1-2-10)5-6-14(22)17(16)21-9-15(23)20-25(21)24/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23).
What are the key properties of 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 365.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 172608018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).