(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione

C30H26FNO3S — CID 89278370

IUPAC(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@@H](CCCc3ccc(F)cc3)OC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H26FNO3S/c31-23-13-9-20(10-14-23)5-4-8-28-29(26-18-17-25(33)19-27(26)34)32(30(36)35-28)24-15-11-22(12-16-24)21-6-2-1-3-7-21/h1-3,6-7,9-19,28-29,33-34H,4-5,8H2/t28-,29-/m1/s1
InChIKeyOMIPJBSIAFDYAG-FQLXRVMXSA-N
MW499.61 g/mol
LogP7.16
Rot. Bonds7

About (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione

(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione (PubChem CID 89278370) has the molecular formula C30H26FNO3S and a molecular weight of 499.61 g/mol. Its IUPAC name is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione
PubChem CID89278370
Molecular FormulaC30H26FNO3S
Molecular Weight499.61 g/mol
Exact Mass499.16
IUPAC Name(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@@H](CCCc3ccc(F)cc3)OC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H26FNO3S/c31-23-13-9-20(10-14-23)5-4-8-28-29(26-18-17-25(33)19-27(26)34)32(30(36)35-28)24-15-11-22(12-16-24)21-6-2-1-3-7-21/h1-3,6-7,9-19,28-29,33-34H,4-5,8H2/t28-,29-/m1/s1
InChIKeyOMIPJBSIAFDYAG-FQLXRVMXSA-N
XLogP7.16
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione?
The IUPAC name of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione (CID 89278370) is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione?
The canonical SMILES for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione is Oc1ccc([C@@H]2[C@@H](CCCc3ccc(F)cc3)OC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione?
The InChIKey is OMIPJBSIAFDYAG-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H26FNO3S/c31-23-13-9-20(10-14-23)5-4-8-28-29(26-18-17-25(33)19-27(26)34)32(30(36)35-28)24-15-11-22(12-16-24)21-6-2-1-3-7-21/h1-3,6-7,9-19,28-29,33-34H,4-5,8H2/t28-,29-/m1/s1.
What are the key properties of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione?
(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione has a molecular weight of 499.61 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[3-(4-fluorophenyl)propyl]-3-(4-phenylphenyl)-1,3-oxazolidine-2-thione is sourced from PubChem (CID 89278370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).