4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione

C99H94F4N4O14S4 — CID 161274725

About 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione

4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione (PubChem CID 161274725) has the molecular formula C99H94F4N4O14S4 and a molecular weight of 1768.11 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione.

Molecular Properties

• Compound Name: 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione
• PubChem CID: 161274725
• Molecular Formula: C99H94F4N4O14S4
• Molecular Weight: 1768.11 g/mol
• Exact Mass: 1766.56
• IUPAC Name: 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione
• SMILES: COc1ccc([C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.COc1ccc([C@@H]2[C@@H](CCCc3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.Oc1ccc(C2C(CCCc3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1
• InChI: InChI=1S/2C25H24FNO4S.C25H24FNO3S.C24H22FNO3S/c2*1-30-19-11-12-20(22(29)15-19)24-23(14-13-21(28)16-7-9-17(26)10-8-16)31-25(32)27(24)18-5-3-2-4-6-18;1-29-20-14-15-21(22(28)16-20)24-23(9-5-6-17-10-12-18(26)13-11-17)30-25(31)27(24)19-7-3-2-4-8-19;25-17-11-9-16(10-12-17)5-4-8-22-23(20-14-13-19(27)15-21(20)28)26(24(30)29-22)18-6-2-1-3-7-18/h2*2-12,15,21,23-24,28-29H,13-14H2,1H3;2-4,7-8,10-16,23-24,28H,5-6,9H2,1H3;1-3,6-7,9-15,22-23,27-28H,4-5,8H2/t21?,23-,24-;21-,23+,24+;23-,24-;/m101./s1
• InChIKey: VEHAWRJDDCVGSE-SHCCAHIRSA-N
• XLogP: 21.86
• TPSA: 219.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.11
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione?

The IUPAC name of 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione (CID 161274725) is 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione.

What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione?

The canonical SMILES for 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione is COc1ccc([C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.COc1ccc([C@@H]2[C@@H](CCCc3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.Oc1ccc(C2C(CCCc3ccc(F)cc3)OC(=S)N2c2ccccc2)c(O)c1.

What is the InChIKey of 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione?

The InChIKey is VEHAWRJDDCVGSE-SHCCAHIRSA-N. The full InChI is InChI=1S/2C25H24FNO4S.C25H24FNO3S.C24H22FNO3S/c2*1-30-19-11-12-20(22(29)15-19)24-23(14-13-21(28)16-7-9-17(26)10-8-16)31-25(32)27(24)18-5-3-2-4-6-18;1-29-20-14-15-21(22(28)16-20)24-23(9-5-6-17-10-12-18(26)13-11-17)30-25(31)27(24)19-7-3-2-4-8-19;25-17-11-9-16(10-12-17)5-4-8-22-23(20-14-13-19(27)15-21(20)28)26(24(30)29-22)18-6-2-1-3-7-18/h2*2-12,15,21,23-24,28-29H,13-14H2,1H3;2-4,7-8,10-16,23-24,28H,5-6,9H2,1H3;1-3,6-7,9-15,22-23,27-28H,4-5,8H2/t21?,23-,24-;21-,23+,24+;23-,24-;/m101./s1.

What are the key properties of 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione?

4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione has a molecular weight of 1768.11 g/mol, XLogP of 21.86, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione;(4R,5R)-5-[3-(4-fluorophenyl)propyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-oxazolidine-2-thione is sourced from PubChem (CID 161274725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).