5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C16H18FN5O3S — CID 165122507

IUPAC5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCN4CCC4)nc3c2F)S(=O)N1
InChIInChI=1S/C16H18FN5O3S/c17-14-15-10(2-3-12(19-15)18-4-7-21-5-1-6-21)8-11(23)16(14)22-9-13(24)20-26(22)25/h2-3,8,23H,1,4-7,9H2,(H,18,19)(H,20,24)
InChIKeyMQLIGZDCAKZKEP-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.71
Rot. Bonds5

About 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 165122507) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID165122507
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCN4CCC4)nc3c2F)S(=O)N1
InChIInChI=1S/C16H18FN5O3S/c17-14-15-10(2-3-12(19-15)18-4-7-21-5-1-6-21)8-11(23)16(14)22-9-13(24)20-26(22)25/h2-3,8,23H,1,4-7,9H2,(H,18,19)(H,20,24)
InChIKeyMQLIGZDCAKZKEP-UHFFFAOYSA-N
XLogP0.71
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 165122507) is 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(NCCN4CCC4)nc3c2F)S(=O)N1.
What is the InChIKey of 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MQLIGZDCAKZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c17-14-15-10(2-3-12(19-15)18-4-7-21-5-1-6-21)8-11(23)16(14)22-9-13(24)20-26(22)25/h2-3,8,23H,1,4-7,9H2,(H,18,19)(H,20,24).
What are the key properties of 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 379.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(azetidin-1-yl)ethylamino]-8-fluoro-6-hydroxyquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 165122507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).