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

C15H16F3N3O3S — CID 168900508

IUPAC5-[3-[5-(3,3-difluoropropyl)-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(CCC(F)F)NC3)c2F)S(=O)N1
InChIInChI=1S/C15H16F3N3O3S/c16-12(17)4-1-9-5-8(6-19-9)10-2-3-11(22)15(14(10)18)21-7-13(23)20-25(21)24/h2-3,5,9,12,19,22H,1,4,6-7H2,(H,20,23)
InChIKeyMVQWIPQPCKIUHB-UHFFFAOYSA-N
MW375.37 g/mol
LogP1.45
Rot. Bonds5

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

5-[3-[5-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900508) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-[3-[5-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900508
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name5-[3-[5-(3,3-difluoropropyl)-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(CCC(F)F)NC3)c2F)S(=O)N1
InChIInChI=1S/C15H16F3N3O3S/c16-12(17)4-1-9-5-8(6-19-9)10-2-3-11(22)15(14(10)18)21-7-13(23)20-25(21)24/h2-3,5,9,12,19,22H,1,4,6-7H2,(H,20,23)
InChIKeyMVQWIPQPCKIUHB-UHFFFAOYSA-N
XLogP1.45
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900508) is 5-[3-[5-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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-(3,3-difluoropropyl)-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(CCC(F)F)NC3)c2F)S(=O)N1.
What is the InChIKey of 5-[3-[5-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MVQWIPQPCKIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c16-12(17)4-1-9-5-8(6-19-9)10-2-3-11(22)15(14(10)18)21-7-13(23)20-25(21)24/h2-3,5,9,12,19,22H,1,4,6-7H2,(H,20,23).
What are the key properties of 5-[3-[5-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-[5-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 375.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(3,3-difluoropropyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).