5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H20FN5O6S2 — CID 155485098

IUPAC5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)cc1S(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C21H20FN5O6S2/c1-12-18(10-25(2)23-12)34(30,31)26-6-5-15(9-26)13-3-4-14-8-17(28)21(20(22)16(14)7-13)27-11-19(29)24-35(27,32)33/h3-5,7-8,10,28H,6,9,11H2,1-2H3,(H,24,29)
InChIKeyKUGZQBNNYMNVOC-UHFFFAOYSA-N
MW521.55 g/mol
LogP1.00
Rot. Bonds4

About 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155485098) has the molecular formula C21H20FN5O6S2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-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-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155485098
Molecular FormulaC21H20FN5O6S2
Molecular Weight521.55 g/mol
Exact Mass521.08
IUPAC Name5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)cc1S(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C21H20FN5O6S2/c1-12-18(10-25(2)23-12)34(30,31)26-6-5-15(9-26)13-3-4-14-8-17(28)21(20(22)16(14)7-13)27-11-19(29)24-35(27,32)33/h3-5,7-8,10,28H,6,9,11H2,1-2H3,(H,24,29)
InChIKeyKUGZQBNNYMNVOC-UHFFFAOYSA-N
XLogP1.00
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-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-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155485098) is 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-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-(1,3-dimethylpyrazol-4-yl)sulfonyl-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-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C)cc1S(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KUGZQBNNYMNVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O6S2/c1-12-18(10-25(2)23-12)34(30,31)26-6-5-15(9-26)13-3-4-14-8-17(28)21(20(22)16(14)7-13)27-11-19(29)24-35(27,32)33/h3-5,7-8,10,28H,6,9,11H2,1-2H3,(H,24,29).
What are the key properties of 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-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 521.55 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(1,3-dimethylpyrazol-4-yl)sulfonyl-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 155485098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).