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

C17H18FN3O4S — CID 155103195

IUPAC5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H18FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,1-2,5-6,9H2,(H,20,23)
InChIKeyVILXHPHHLYDHSF-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.08
Rot. Bonds5

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

5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103195) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103195
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C17H18FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,1-2,5-6,9H2,(H,20,23)
InChIKeyVILXHPHHLYDHSF-UHFFFAOYSA-N
XLogP2.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103195) is 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(NCCC4CC4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VILXHPHHLYDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h3-4,7-8,10,19,22H,1-2,5-6,9H2,(H,20,23).
What are the key properties of 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 379.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).