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

C16H18FN3O4S — CID 172608168

IUPAC5-[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
SMILESCC1CC1[C@H]1C=C(c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C16H18FN3O4S/c1-8-4-11(8)12-5-9(6-18-12)10-2-3-13(21)16(15(10)17)20-7-14(22)19-25(20,23)24/h2-3,5,8,11-12,18,21H,4,6-7H2,1H3,(H,19,22)/t8?,11?,12-/m1/s1
InChIKeyFCSVJBDURQNTEZ-YPXMJKPUSA-N
MW367.40 g/mol
LogP0.72
Rot. Bonds3

About 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

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 (PubChem CID 172608168) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID172608168
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name5-[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
SMILESCC1CC1[C@H]1C=C(c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C16H18FN3O4S/c1-8-4-11(8)12-5-9(6-18-12)10-2-3-13(21)16(15(10)17)20-7-14(22)19-25(20,23)24/h2-3,5,8,11-12,18,21H,4,6-7H2,1H3,(H,19,22)/t8?,11?,12-/m1/s1
InChIKeyFCSVJBDURQNTEZ-YPXMJKPUSA-N
XLogP0.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900993
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
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-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]cyclopropane-1-carbonitrile
CID 168900880
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
5-[3-(azetidin-3-yloxy)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176856410
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
CID 168900978
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC1[C@H]1C=C(c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1.
What is the InChIKey of 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?
The InChIKey is FCSVJBDURQNTEZ-YPXMJKPUSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-8-4-11(8)12-5-9(6-18-12)10-2-3-13(21)16(15(10)17)20-7-14(22)19-25(20,23)24/h2-3,5,8,11-12,18,21H,4,6-7H2,1H3,(H,19,22)/t8?,11?,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.40 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172608168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).