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

C21H32FN3O3S — CID 172608017

IUPAC5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
SMILESCC.CC.O=C1CN(c2c(O)ccc(C3=CC(CCC4CC4)NC3)c2F)S(=O)N1
InChIInChI=1S/C17H20FN3O3S.2C2H6/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;2*1-2/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23);2*1-2H3
InChIKeyFGWNKBIWZATSLY-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.64
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;ethane

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 (PubChem CID 172608017) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 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;ethane.

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;ethane
PubChem CID172608017
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
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;ethane
SMILESCC.CC.O=C1CN(c2c(O)ccc(C3=CC(CCC4CC4)NC3)c2F)S(=O)N1
InChIInChI=1S/C17H20FN3O3S.2C2H6/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;2*1-2/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23);2*1-2H3
InChIKeyFGWNKBIWZATSLY-UHFFFAOYSA-N
XLogP3.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 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-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168901053
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
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
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
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
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
5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
CID 176675186
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)piperidin-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900658

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;ethane?
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;ethane (CID 172608017) 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;ethane.
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;ethane?
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;ethane is CC.CC.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;ethane?
The InChIKey is FGWNKBIWZATSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S.2C2H6/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;2*1-2/h5-7,10,12,19,22H,1-4,8-9H2,(H,20,23);2*1-2H3.
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;ethane?
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 has a molecular weight of 425.57 g/mol, XLogP of 3.64, 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;ethane is sourced from PubChem (CID 172608017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).