sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

C27H25FNNaO5S — CID 42602153

IUPACsodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCc1cc(OCCO)c(F)cc1-c1cccc(COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1C.[Na+]
InChIInChI=1S/C27H26FNO5S.Na/c1-16-12-24(33-11-10-30)23(28)14-22(16)21-5-3-4-19(17(21)2)15-34-20-8-6-18(7-9-20)13-25-26(31)29-27(32)35-25;/h3-9,12,14,25,30H,10-11,13,15H2,1-2H3,(H,29,31,32);/q;+1/p-1
InChIKeyUKSDYMMZQFYCGG-UHFFFAOYSA-M
MW517.55 g/mol
LogP2.74
Rot. Bonds9

About sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (PubChem CID 42602153) has the molecular formula C27H25FNNaO5S and a molecular weight of 517.55 g/mol. Its IUPAC name is sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
PubChem CID42602153
Molecular FormulaC27H25FNNaO5S
Molecular Weight517.55 g/mol
Exact Mass517.13
IUPAC Namesodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCc1cc(OCCO)c(F)cc1-c1cccc(COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1C.[Na+]
InChIInChI=1S/C27H26FNO5S.Na/c1-16-12-24(33-11-10-30)23(28)14-22(16)21-5-3-4-19(17(21)2)15-34-20-8-6-18(7-9-20)13-25-26(31)29-27(32)35-25;/h3-9,12,14,25,30H,10-11,13,15H2,1-2H3,(H,29,31,32);/q;+1/p-1
InChIKeyUKSDYMMZQFYCGG-UHFFFAOYSA-M
XLogP2.74
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602154
sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544387
5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602396
potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53353442
disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate
CID 140645891
5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602320
potassium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53354338
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544366
2-[[4-[[3-[6-(2-hydroxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544524
2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544465
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The IUPAC name of sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (CID 42602153) is sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.
What is the SMILES notation for sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The canonical SMILES for sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is Cc1cc(OCCO)c(F)cc1-c1cccc(COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1C.[Na+].
What is the InChIKey of sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The InChIKey is UKSDYMMZQFYCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26FNO5S.Na/c1-16-12-24(33-11-10-30)23(28)14-22(16)21-5-3-4-19(17(21)2)15-34-20-8-6-18(7-9-20)13-25-26(31)29-27(32)35-25;/h3-9,12,14,25,30H,10-11,13,15H2,1-2H3,(H,29,31,32);/q;+1/p-1.
What are the key properties of sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione has a molecular weight of 517.55 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is sourced from PubChem (CID 42602153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).