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

C31H28FNO3S2 — CID 89278187

IUPAC(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@@H](CCC[C@@H](O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H28FNO3S2/c32-23-13-9-22(10-14-23)27(35)7-4-8-29-30(26-18-17-25(34)19-28(26)36)33(31(37)38-29)24-15-11-21(12-16-24)20-5-2-1-3-6-20/h1-3,5-6,9-19,27,29-30,34-36H,4,7-8H2/t27-,29-,30-/m1/s1
InChIKeyXZECEJFYCIONFN-MJLPRTPSSA-N
MW545.70 g/mol
LogP7.76
Rot. Bonds8

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

(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (PubChem CID 89278187) has the molecular formula C31H28FNO3S2 and a molecular weight of 545.70 g/mol. Its IUPAC name is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
PubChem CID89278187
Molecular FormulaC31H28FNO3S2
Molecular Weight545.70 g/mol
Exact Mass545.15
IUPAC Name(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESOc1ccc([C@@H]2[C@@H](CCC[C@@H](O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C31H28FNO3S2/c32-23-13-9-22(10-14-23)27(35)7-4-8-29-30(26-18-17-25(34)19-28(26)36)33(31(37)38-29)24-15-11-21(12-16-24)20-5-2-1-3-6-20/h1-3,5-6,9-19,27,29-30,34-36H,4,7-8H2/t27-,29-,30-/m1/s1
InChIKeyXZECEJFYCIONFN-MJLPRTPSSA-N
XLogP7.76
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 57.76
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)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The IUPAC name of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (CID 89278187) is (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is Oc1ccc([C@@H]2[C@@H](CCC[C@@H](O)c3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The InChIKey is XZECEJFYCIONFN-MJLPRTPSSA-N. The full InChI is InChI=1S/C31H28FNO3S2/c32-23-13-9-22(10-14-23)27(35)7-4-8-29-30(26-18-17-25(34)19-28(26)36)33(31(37)38-29)24-15-11-21(12-16-24)20-5-2-1-3-6-20/h1-3,5-6,9-19,27,29-30,34-36H,4,7-8H2/t27-,29-,30-/m1/s1.
What are the key properties of (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
(4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione has a molecular weight of 545.70 g/mol, XLogP of 7.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2,4-dihydroxyphenyl)-5-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 89278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).