disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate

C18H13NNa2O5S — CID 140645891

IUPACdisodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate
SMILESO=C([O-])Cc1ccc(Oc2ccc(CC3SC(=O)[N-]C3=O)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H15NO5S.2Na/c20-16(21)10-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)9-15-17(22)19-18(23)25-15;;/h1-8,15H,9-10H2,(H2,19,20,21,22,23);;/q;2*+1/p-2
InChIKeyXJNLVSNFAGAGOW-UHFFFAOYSA-L
MW401.35 g/mol
LogP-3.54
Rot. Bonds6

About disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate

disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate (PubChem CID 140645891) has the molecular formula C18H13NNa2O5S and a molecular weight of 401.35 g/mol. Its IUPAC name is disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Namedisodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate
PubChem CID140645891
Molecular FormulaC18H13NNa2O5S
Molecular Weight401.35 g/mol
Exact Mass401.03
IUPAC Namedisodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate
SMILESO=C([O-])Cc1ccc(Oc2ccc(CC3SC(=O)[N-]C3=O)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H15NO5S.2Na/c20-16(21)10-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)9-15-17(22)19-18(23)25-15;;/h1-8,15H,9-10H2,(H2,19,20,21,22,23);;/q;2*+1/p-2
InChIKeyXJNLVSNFAGAGOW-UHFFFAOYSA-L
XLogP-3.54
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 5-3.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53354338
potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53353442
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
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
CID 59768293
sodium 2-[4-(hydroxymethyl)phenyl]acetate
CID 139632629
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate?
The IUPAC name of disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate (CID 140645891) is disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate?
The canonical SMILES for disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate is O=C([O-])Cc1ccc(Oc2ccc(CC3SC(=O)[N-]C3=O)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate?
The InChIKey is XJNLVSNFAGAGOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15NO5S.2Na/c20-16(21)10-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)9-15-17(22)19-18(23)25-15;;/h1-8,15H,9-10H2,(H2,19,20,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate?
disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate has a molecular weight of 401.35 g/mol, XLogP of -3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-3-id-5-yl)methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 140645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).