5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H14FN3O4S — CID 168900390

IUPAC5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@@H]1C=C(c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C13H14FN3O4S/c1-7-4-8(5-15-7)9-2-3-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h2-4,7,15,18H,5-6H2,1H3,(H,16,19)/t7-/m1/s1
InChIKeyDFYNKYXIWMDHEH-SSDOTTSWSA-N
MW327.34 g/mol
LogP0.09
Rot. Bonds2

About 5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900390) has the molecular formula C13H14FN3O4S and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900390
Molecular FormulaC13H14FN3O4S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Name5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@@H]1C=C(c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C13H14FN3O4S/c1-7-4-8(5-15-7)9-2-3-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h2-4,7,15,18H,5-6H2,1H3,(H,16,19)/t7-/m1/s1
InChIKeyDFYNKYXIWMDHEH-SSDOTTSWSA-N
XLogP0.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900390) is 5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-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-[(5R)-5-methyl-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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is C[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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DFYNKYXIWMDHEH-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14FN3O4S/c1-7-4-8(5-15-7)9-2-3-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h2-4,7,15,18H,5-6H2,1H3,(H,16,19)/t7-/m1/s1.
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 327.34 g/mol, XLogP of 0.09, 2 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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).