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

C19H20FN3O6S2 — CID 147036962

IUPAC5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(C4CCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H20FN3O6S2/c20-18-15-7-11(13-5-6-22(9-13)30(26,27)14-3-4-14)1-2-12(15)8-16(24)19(18)23-10-17(25)21-31(23,28)29/h1-2,7-8,13-14,24H,3-6,9-10H2,(H,21,25)
InChIKeyAYROLBLQVASEBX-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.15
Rot. Bonds4

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

5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 147036962) has the molecular formula C19H20FN3O6S2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID147036962
Molecular FormulaC19H20FN3O6S2
Molecular Weight469.52 g/mol
Exact Mass469.08
IUPAC Name5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(C4CCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H20FN3O6S2/c20-18-15-7-11(13-5-6-22(9-13)30(26,27)14-3-4-14)1-2-12(15)8-16(24)19(18)23-10-17(25)21-31(23,28)29/h1-2,7-8,13-14,24H,3-6,9-10H2,(H,21,25)
InChIKeyAYROLBLQVASEBX-UHFFFAOYSA-N
XLogP1.15
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 147036962) is 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(C4CCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AYROLBLQVASEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6S2/c20-18-15-7-11(13-5-6-22(9-13)30(26,27)14-3-4-14)1-2-12(15)8-16(24)19(18)23-10-17(25)21-31(23,28)29/h1-2,7-8,13-14,24H,3-6,9-10H2,(H,21,25).
What are the key properties of 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 469.52 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-cyclopropylsulfonylpyrrolidin-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 147036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).