5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H19FN4O4S — CID 155103480

IUPAC5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCN4CCC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H19FN4O4S/c18-16-13-9-12(19-4-7-21-5-1-6-21)3-2-11(13)8-14(23)17(16)22-10-15(24)20-27(22,25)26/h2-3,8-9,19,23H,1,4-7,10H2,(H,20,24)
InChIKeyZFWRAIFJAPDBFC-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.98
Rot. Bonds5

About 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103480) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103480
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCN4CCC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H19FN4O4S/c18-16-13-9-12(19-4-7-21-5-1-6-21)3-2-11(13)8-14(23)17(16)22-10-15(24)20-27(22,25)26/h2-3,8-9,19,23H,1,4-7,10H2,(H,20,24)
InChIKeyZFWRAIFJAPDBFC-UHFFFAOYSA-N
XLogP0.98
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103480) is 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(NCCN4CCC4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZFWRAIFJAPDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c18-16-13-9-12(19-4-7-21-5-1-6-21)3-2-11(13)8-14(23)17(16)22-10-15(24)20-27(22,25)26/h2-3,8-9,19,23H,1,4-7,10H2,(H,20,24).
What are the key properties of 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 394.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-(azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).