(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

C32H30FNO3S2 — CID 89278009

IUPAC(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOCc1ccc([C@@H]2[C@@H](CCCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO3S2/c33-25-14-10-24(11-15-25)28(36)7-4-8-30-31(27-18-9-21(20-35)19-29(27)37)34(32(38)39-30)26-16-12-23(13-17-26)22-5-2-1-3-6-22/h1-3,5-6,9-19,28,30-31,35-37H,4,7-8,20H2/t28?,30-,31-/m1/s1
InChIKeyFOHLAXNTZHRHCS-ZSUYXASHSA-N
MW559.73 g/mol
LogP7.54
Rot. Bonds9

About (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (PubChem CID 89278009) has the molecular formula C32H30FNO3S2 and a molecular weight of 559.73 g/mol. Its IUPAC name is (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
PubChem CID89278009
Molecular FormulaC32H30FNO3S2
Molecular Weight559.73 g/mol
Exact Mass559.17
IUPAC Name(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOCc1ccc([C@@H]2[C@@H](CCCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO3S2/c33-25-14-10-24(11-15-25)28(36)7-4-8-30-31(27-18-9-21(20-35)19-29(27)37)34(32(38)39-30)26-16-12-23(13-17-26)22-5-2-1-3-6-22/h1-3,5-6,9-19,28,30-31,35-37H,4,7-8,20H2/t28?,30-,31-/m1/s1
InChIKeyFOHLAXNTZHRHCS-ZSUYXASHSA-N
XLogP7.54
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The IUPAC name of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (CID 89278009) is (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is OCc1ccc([C@@H]2[C@@H](CCCC(O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The InChIKey is FOHLAXNTZHRHCS-ZSUYXASHSA-N. The full InChI is InChI=1S/C32H30FNO3S2/c33-25-14-10-24(11-15-25)28(36)7-4-8-30-31(27-18-9-21(20-35)19-29(27)37)34(32(38)39-30)26-16-12-23(13-17-26)22-5-2-1-3-6-22/h1-3,5-6,9-19,28,30-31,35-37H,4,7-8,20H2/t28?,30-,31-/m1/s1.
What are the key properties of (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
(4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione has a molecular weight of 559.73 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 89278009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).