(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one

C34H30FNO4S — CID 70995050

IUPAC(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@@H](/C=C/C(=O)c2ccc(F)cc2)SC(=O)N1c1ccccc1
InChIInChI=1S/C34H30FNO4S/c1-2-3-20-40-31-22-25(24-8-7-11-28(37)21-24)14-17-29(31)33-32(19-18-30(38)23-12-15-26(35)16-13-23)41-34(39)36(33)27-9-5-4-6-10-27/h4-19,21-22,32-33,37H,2-3,20H2,1H3/b19-18+/t32-,33-/m1/s1
InChIKeyWMIFNMFJYAEIKT-PDWYKWNXSA-N
MW567.68 g/mol
LogP8.60
Rot. Bonds10

About (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one

(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one (PubChem CID 70995050) has the molecular formula C34H30FNO4S and a molecular weight of 567.68 g/mol. Its IUPAC name is (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one
PubChem CID70995050
Molecular FormulaC34H30FNO4S
Molecular Weight567.68 g/mol
Exact Mass567.19
IUPAC Name(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@@H](/C=C/C(=O)c2ccc(F)cc2)SC(=O)N1c1ccccc1
InChIInChI=1S/C34H30FNO4S/c1-2-3-20-40-31-22-25(24-8-7-11-28(37)21-24)14-17-29(31)33-32(19-18-30(38)23-12-15-26(35)16-13-23)41-34(39)36(33)27-9-5-4-6-10-27/h4-19,21-22,32-33,37H,2-3,20H2,1H3/b19-18+/t32-,33-/m1/s1
InChIKeyWMIFNMFJYAEIKT-PDWYKWNXSA-N
XLogP8.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one?
The IUPAC name of (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one (CID 70995050) is (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one is CCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@@H](/C=C/C(=O)c2ccc(F)cc2)SC(=O)N1c1ccccc1.
What is the InChIKey of (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one?
The InChIKey is WMIFNMFJYAEIKT-PDWYKWNXSA-N. The full InChI is InChI=1S/C34H30FNO4S/c1-2-3-20-40-31-22-25(24-8-7-11-28(37)21-24)14-17-29(31)33-32(19-18-30(38)23-12-15-26(35)16-13-23)41-34(39)36(33)27-9-5-4-6-10-27/h4-19,21-22,32-33,37H,2-3,20H2,1H3/b19-18+/t32-,33-/m1/s1.
What are the key properties of (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one?
(4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one has a molecular weight of 567.68 g/mol, XLogP of 8.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-phenyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 70995050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).