6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one

C21H18FN3O4S2 — CID 171735543

About 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one

6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one (PubChem CID 171735543) has the molecular formula C21H18FN3O4S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one
• PubChem CID: 171735543
• Molecular Formula: C21H18FN3O4S2
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.07
• IUPAC Name: 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one
• SMILES: Cc1ncc(S(=O)(=O)N2CC(Oc3cc4c(cc3-c3ccc(F)cc3)C(=O)NC4)C2)s1
• InChI: InChI=1S/C21H18FN3O4S2/c1-12-23-9-20(30-12)31(27,28)25-10-16(11-25)29-19-6-14-8-24-21(26)18(14)7-17(19)13-2-4-15(22)5-3-13/h2-7,9,16H,8,10-11H2,1H3,(H,24,26)
• InChIKey: ZRZQWPWOHIDPKM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The IUPAC name of 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one (CID 171735543) is 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The canonical SMILES for 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one is Cc1ncc(S(=O)(=O)N2CC(Oc3cc4c(cc3-c3ccc(F)cc3)C(=O)NC4)C2)s1.

What is the InChIKey of 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

The InChIKey is ZRZQWPWOHIDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2/c1-12-23-9-20(30-12)31(27,28)25-10-16(11-25)29-19-6-14-8-24-21(26)18(14)7-17(19)13-2-4-15(22)5-3-13/h2-7,9,16H,8,10-11H2,1H3,(H,24,26).

What are the key properties of 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one?

6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one has a molecular weight of 459.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]azetidin-3-yl]oxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 171735543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).