(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

C32H30FNO2S2 — CID 143651904

IUPAC(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@@H](CCCCc3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO2S2/c1-36-27-19-20-28(29(35)21-27)31-30(10-6-5-7-22-11-15-25(33)16-12-22)38-32(37)34(31)26-17-13-24(14-18-26)23-8-3-2-4-9-23/h2-4,8-9,11-21,30-31,35H,5-7,10H2,1H3/t30-,31-/m1/s1
InChIKeyCZKLLHNRUYFWQZ-FIRIVFDPSA-N
MW543.73 g/mol
LogP8.57
Rot. Bonds9

About (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione

(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (PubChem CID 143651904) has the molecular formula C32H30FNO2S2 and a molecular weight of 543.73 g/mol. Its IUPAC name is (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
PubChem CID143651904
Molecular FormulaC32H30FNO2S2
Molecular Weight543.73 g/mol
Exact Mass543.17
IUPAC Name(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione
SMILESCOc1ccc([C@@H]2[C@@H](CCCCc3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C32H30FNO2S2/c1-36-27-19-20-28(29(35)21-27)31-30(10-6-5-7-22-11-15-25(33)16-12-22)38-32(37)34(31)26-17-13-24(14-18-26)23-8-3-2-4-9-23/h2-4,8-9,11-21,30-31,35H,5-7,10H2,1H3/t30-,31-/m1/s1
InChIKeyCZKLLHNRUYFWQZ-FIRIVFDPSA-N
XLogP8.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The IUPAC name of (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione (CID 143651904) is (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is COc1ccc([C@@H]2[C@@H](CCCCc3ccc(F)cc3)SC(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
The InChIKey is CZKLLHNRUYFWQZ-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H30FNO2S2/c1-36-27-19-20-28(29(35)21-27)31-30(10-6-5-7-22-11-15-25(33)16-12-22)38-32(37)34(31)26-17-13-24(14-18-26)23-8-3-2-4-9-23/h2-4,8-9,11-21,30-31,35H,5-7,10H2,1H3/t30-,31-/m1/s1.
What are the key properties of (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione?
(4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione has a molecular weight of 543.73 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-3-(4-phenylphenyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 143651904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).