1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one

C21H18FNO3S2 — CID 18926273

IUPAC1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one
SMILESO=C1C(SCC(O)c2ccsc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S2/c22-15-3-5-16(6-4-15)23-19(13-1-7-17(24)8-2-13)20(21(23)26)28-12-18(25)14-9-10-27-11-14/h1-11,18-20,24-25H,12H2
InChIKeyOHPQXBCZMGVKPI-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.52
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one

1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one (PubChem CID 18926273) has the molecular formula C21H18FNO3S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one
PubChem CID18926273
Molecular FormulaC21H18FNO3S2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Name1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one
SMILESO=C1C(SCC(O)c2ccsc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S2/c22-15-3-5-16(6-4-15)23-19(13-1-7-17(24)8-2-13)20(21(23)26)28-12-18(25)14-9-10-27-11-14/h1-11,18-20,24-25H,12H2
InChIKeyOHPQXBCZMGVKPI-UHFFFAOYSA-N
XLogP4.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one (CID 18926273) is 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one is O=C1C(SCC(O)c2ccsc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one?
The InChIKey is OHPQXBCZMGVKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S2/c22-15-3-5-16(6-4-15)23-19(13-1-7-17(24)8-2-13)20(21(23)26)28-12-18(25)14-9-10-27-11-14/h1-11,18-20,24-25H,12H2.
What are the key properties of 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one?
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one has a molecular weight of 415.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one is sourced from PubChem (CID 18926273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).