potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

C19H16KNO5S — CID 87355566

IUPACpotassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCOc1cccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+]
InChIInChI=1S/C19H17NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,17H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1
InChIKeyPQCFIIIBRQVVGW-UHFFFAOYSA-M
MW409.50 g/mol
LogP0.64
Rot. Bonds7

About potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (PubChem CID 87355566) has the molecular formula C19H16KNO5S and a molecular weight of 409.50 g/mol. Its IUPAC name is potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.

Molecular Properties

Compound Namepotassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
PubChem CID87355566
Molecular FormulaC19H16KNO5S
Molecular Weight409.50 g/mol
Exact Mass409.04
IUPAC Namepotassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCOc1cccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+]
InChIInChI=1S/C19H17NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,17H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1
InChIKeyPQCFIIIBRQVVGW-UHFFFAOYSA-M
XLogP0.64
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The IUPAC name of potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (CID 87355566) is potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.
What is the SMILES notation for potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The canonical SMILES for potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is COc1cccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)c1.[K+].
What is the InChIKey of potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The InChIKey is PQCFIIIBRQVVGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,17H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1.
What are the key properties of potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione has a molecular weight of 409.50 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is sourced from PubChem (CID 87355566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).