5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H24FN3O6S2 — CID 155485130

IUPAC5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C21H24FN3O6S2/c1-13(2)6-8-32(28,29)24-7-5-16(11-24)14-3-4-15-10-18(26)21(20(22)17(15)9-14)25-12-19(27)23-33(25,30)31/h3-5,9-10,13,26H,6-8,11-12H2,1-2H3,(H,23,27)
InChIKeyUUCICFGUQUGUBQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP1.94
Rot. Bonds6

About 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485130) has the molecular formula C21H24FN3O6S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485130
Molecular FormulaC21H24FN3O6S2
Molecular Weight497.57 g/mol
Exact Mass497.11
IUPAC Name5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C21H24FN3O6S2/c1-13(2)6-8-32(28,29)24-7-5-16(11-24)14-3-4-15-10-18(26)21(20(22)17(15)9-14)25-12-19(27)23-33(25,30)31/h3-5,9-10,13,26H,6-8,11-12H2,1-2H3,(H,23,27)
InChIKeyUUCICFGUQUGUBQ-UHFFFAOYSA-N
XLogP1.94
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485130) is 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UUCICFGUQUGUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6S2/c1-13(2)6-8-32(28,29)24-7-5-16(11-24)14-3-4-15-10-18(26)21(20(22)17(15)9-14)25-12-19(27)23-33(25,30)31/h3-5,9-10,13,26H,6-8,11-12H2,1-2H3,(H,23,27).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 497.57 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155485130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).