5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine

C15H19FN4O3S — CID 176675186

IUPAC5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
SMILESCN.O=C1CN(c2c(O)ccc(C#CC3CCNC3)c2F)S(=O)N1
InChIInChI=1S/C14H14FN3O3S.CH5N/c15-13-10(2-1-9-5-6-16-7-9)3-4-11(19)14(13)18-8-12(20)17-22(18)21;1-2/h3-4,9,16,19H,5-8H2,(H,17,20);2H2,1H3
InChIKeyPUAIBGKJALEWEE-UHFFFAOYSA-N
MW354.41 g/mol
LogP-0.42
Rot. Bonds1

About 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine

5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine (PubChem CID 176675186) has the molecular formula C15H19FN4O3S and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
PubChem CID176675186
Molecular FormulaC15H19FN4O3S
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
SMILESCN.O=C1CN(c2c(O)ccc(C#CC3CCNC3)c2F)S(=O)N1
InChIInChI=1S/C14H14FN3O3S.CH5N/c15-13-10(2-1-9-5-6-16-7-9)3-4-11(19)14(13)18-8-12(20)17-22(18)21;1-2/h3-4,9,16,19H,5-8H2,(H,17,20);2H2,1H3
InChIKeyPUAIBGKJALEWEE-UHFFFAOYSA-N
XLogP-0.42
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine (CID 176675186) is 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine is CN.O=C1CN(c2c(O)ccc(C#CC3CCNC3)c2F)S(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine?
The InChIKey is PUAIBGKJALEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S.CH5N/c15-13-10(2-1-9-5-6-16-7-9)3-4-11(19)14(13)18-8-12(20)17-22(18)21;1-2/h3-4,9,16,19H,5-8H2,(H,17,20);2H2,1H3.
What are the key properties of 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine?
5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine has a molecular weight of 354.41 g/mol, XLogP of -0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine is sourced from PubChem (CID 176675186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).