5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C16H19FN4O3S — CID 168900436

IUPAC5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)[nH]1
InChIInChI=1S/C16H19FN4O3S/c1-9(2)3-6-13-18-7-11(19-13)10-4-5-12(22)16(15(10)17)21-8-14(23)20-25(21)24/h4-5,7,9,22H,3,6,8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyITMZSXRLZMJUFG-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.02
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900436) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900436
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Name5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)[nH]1
InChIInChI=1S/C16H19FN4O3S/c1-9(2)3-6-13-18-7-11(19-13)10-4-5-12(22)16(15(10)17)21-8-14(23)20-25(21)24/h4-5,7,9,22H,3,6,8H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyITMZSXRLZMJUFG-UHFFFAOYSA-N
XLogP2.02
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900436) is 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)CCc1ncc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)[nH]1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ITMZSXRLZMJUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-9(2)3-6-13-18-7-11(19-13)10-4-5-12(22)16(15(10)17)21-8-14(23)20-25(21)24/h4-5,7,9,22H,3,6,8H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[2-(3-methylbutyl)-1H-imidazol-5-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).