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

C19H19FN6O6S2 — CID 156506444

IUPAC5-[7-[1-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES[N-]=[N+]=NCCCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C19H19FN6O6S2/c20-18-15-8-12(14-4-6-25(10-14)33(29,30)7-1-5-22-24-21)2-3-13(15)9-16(27)19(18)26-11-17(28)23-34(26,31)32/h2-4,8-9,27H,1,5-7,10-11H2,(H,23,28)
InChIKeyJPIAQKNGSWXZSO-UHFFFAOYSA-N
MW510.53 g/mol
LogP1.59
Rot. Bonds7

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

5-[7-[1-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 156506444) has the molecular formula C19H19FN6O6S2 and a molecular weight of 510.53 g/mol. Its IUPAC name is 5-[7-[1-(3-azidopropylsulfonyl)-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-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID156506444
Molecular FormulaC19H19FN6O6S2
Molecular Weight510.53 g/mol
Exact Mass510.08
IUPAC Name5-[7-[1-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES[N-]=[N+]=NCCCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C19H19FN6O6S2/c20-18-15-8-12(14-4-6-25(10-14)33(29,30)7-1-5-22-24-21)2-3-13(15)9-16(27)19(18)26-11-17(28)23-34(26,31)32/h2-4,8-9,27H,1,5-7,10-11H2,(H,23,28)
InChIKeyJPIAQKNGSWXZSO-UHFFFAOYSA-N
XLogP1.59
TPSA172.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(3-azidopropylsulfonyl)-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-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 156506444) is 5-[7-[1-(3-azidopropylsulfonyl)-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-(3-azidopropylsulfonyl)-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-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is [N-]=[N+]=NCCCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 5-[7-[1-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JPIAQKNGSWXZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O6S2/c20-18-15-8-12(14-4-6-25(10-14)33(29,30)7-1-5-22-24-21)2-3-13(15)9-16(27)19(18)26-11-17(28)23-34(26,31)32/h2-4,8-9,27H,1,5-7,10-11H2,(H,23,28).
What are the key properties of 5-[7-[1-(3-azidopropylsulfonyl)-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[1-(3-azidopropylsulfonyl)-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 510.53 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(3-azidopropylsulfonyl)-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 156506444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).