5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C19H17FN4O3S — CID 165122515

IUPAC5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCc4ccccc4)nc3c2F)S(=O)N1
InChIInChI=1S/C19H17FN4O3S/c20-17-18-13(10-14(25)19(17)24-11-16(26)23-28(24)27)6-7-15(22-18)21-9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,26)
InChIKeyYAZDMZUXQFJTOK-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.25
Rot. Bonds5

About 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122515) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122515
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCc4ccccc4)nc3c2F)S(=O)N1
InChIInChI=1S/C19H17FN4O3S/c20-17-18-13(10-14(25)19(17)24-11-16(26)23-28(24)27)6-7-15(22-18)21-9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,26)
InChIKeyYAZDMZUXQFJTOK-UHFFFAOYSA-N
XLogP2.25
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 165122515) is 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(NCCc4ccccc4)nc3c2F)S(=O)N1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YAZDMZUXQFJTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-17-18-13(10-14(25)19(17)24-11-16(26)23-28(24)27)6-7-15(22-18)21-9-8-12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,26).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 400.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-(2-phenylethylamino)quinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).