(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H20FNO3S — CID 126148182

IUPAC(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@@H](Cc2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20FNO3S/c25-21-9-5-4-8-19(21)16-29-20-12-10-17(11-13-20)14-22-23(27)26(24(28)30-22)15-18-6-2-1-3-7-18/h1-13,22H,14-16H2/t22-/m0/s1
InChIKeyCCBDURQVHSYQPF-QFIPXVFZSA-N
MW421.49 g/mol
LogP5.21
Rot. Bonds7

About (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126148182) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126148182
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S[C@@H](Cc2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H20FNO3S/c25-21-9-5-4-8-19(21)16-29-20-12-10-17(11-13-20)14-22-23(27)26(24(28)30-22)15-18-6-2-1-3-7-18/h1-13,22H,14-16H2/t22-/m0/s1
InChIKeyCCBDURQVHSYQPF-QFIPXVFZSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
5-(4-(Benzyloxy)benzylidene)-3-(4-fluorobenzyl)thiazolidine-2,4-dione
CID 2298925
5-[[4-(4-Fluorophenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 9995943
N-Benzyl-2-(4-benzyloxy-phenyl)-N-hydroxy-acetamide
CID 14406193
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46856189
(Z)-(3-((4-((3-(4-fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)methyl)phenyl)boronic acid
CID 46911532
1-(2-(3,4-Dimethylphenyl)thiazolidin-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 44418123
3-[(3-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan-5-yliden]-methyl}phenoxy)methyl]benzeneboronic Acid
CID 46853943
4-[(3-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan-5-yliden]-methyl}phenoxy)methyl]benzeneboronic Acid
CID 46853944
5-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46880448
[4-[[4-[[3-[(4-Fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid
CID 53363239
[4-[[4-[[3-[(4-Fluorophenyl)methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid
CID 53363241

Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 126148182) is (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CCBDURQVHSYQPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20FNO3S/c25-21-9-5-4-8-19(21)16-29-20-12-10-17(11-13-20)14-22-23(27)26(24(28)30-22)15-18-6-2-1-3-7-18/h1-13,22H,14-16H2/t22-/m0/s1.
What are the key properties of (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126148182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).