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

C18H18FN3O6S2 — CID 155485129

IUPAC5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C18H18FN3O6S2/c1-2-29(25,26)21-6-5-13(9-21)11-3-4-12-8-15(23)18(17(19)14(12)7-11)22-10-16(24)20-30(22,27)28/h3-5,7-8,23H,2,6,9-10H2,1H3,(H,20,24)
InChIKeyWKKUZEVZBNXLFJ-UHFFFAOYSA-N
MW455.49 g/mol
LogP0.91
Rot. Bonds4

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

5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485129) has the molecular formula C18H18FN3O6S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485129
Molecular FormulaC18H18FN3O6S2
Molecular Weight455.49 g/mol
Exact Mass455.06
IUPAC Name5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C18H18FN3O6S2/c1-2-29(25,26)21-6-5-13(9-21)11-3-4-12-8-15(23)18(17(19)14(12)7-11)22-10-16(24)20-30(22,27)28/h3-5,7-8,23H,2,6,9-10H2,1H3,(H,20,24)
InChIKeyWKKUZEVZBNXLFJ-UHFFFAOYSA-N
XLogP0.91
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485129) is 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-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-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WKKUZEVZBNXLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6S2/c1-2-29(25,26)21-6-5-13(9-21)11-3-4-12-8-15(23)18(17(19)14(12)7-11)22-10-16(24)20-30(22,27)28/h3-5,7-8,23H,2,6,9-10H2,1H3,(H,20,24).
What are the key properties of 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 455.49 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).