[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C24H17F2NO6S2 — CID 3798294

IUPAC[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17F2NO6S2/c1-32-21-12-15(6-11-20(21)33-35(30,31)18-9-7-17(25)8-10-18)13-22-23(28)27(24(29)34-22)14-16-4-2-3-5-19(16)26/h2-13H,14H2,1H3
InChIKeyTZIAALXEMQIQIF-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.98
Rot. Bonds7

About [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 3798294) has the molecular formula C24H17F2NO6S2 and a molecular weight of 517.53 g/mol. Its IUPAC name is [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID3798294
Molecular FormulaC24H17F2NO6S2
Molecular Weight517.53 g/mol
Exact Mass517.05
IUPAC Name[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H17F2NO6S2/c1-32-21-12-15(6-11-20(21)33-35(30,31)18-9-7-17(25)8-10-18)13-22-23(28)27(24(29)34-22)14-16-4-2-3-5-19(16)26/h2-13H,14H2,1H3
InChIKeyTZIAALXEMQIQIF-UHFFFAOYSA-N
XLogP4.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229543
[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 2720081
(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664435
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664239
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664582
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3986527
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 28985175
[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 50871461
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4092001
2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 124664441
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664306

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 3798294) is [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COc1cc(C=C2SC(=O)N(Cc3ccccc3F)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is TZIAALXEMQIQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO6S2/c1-32-21-12-15(6-11-20(21)33-35(30,31)18-9-7-17(25)8-10-18)13-22-23(28)27(24(29)34-22)14-16-4-2-3-5-19(16)26/h2-13H,14H2,1H3.
What are the key properties of [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 517.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3798294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).