4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

C18H18N2O4S — CID 70203832

IUPAC4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCc3cccc(CO)n3)cc2)C(=O)S1
InChIInChI=1S/C18H18N2O4S/c21-11-14-3-1-2-13(19-14)8-9-24-15-6-4-12(5-7-15)10-16-17(22)25-18(23)20-16/h1-7,16,21H,8-11H2,(H,20,23)
InChIKeyVNYVUVJVHHYQDE-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.09
Rot. Bonds7

About 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 70203832) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID70203832
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(Cc2ccc(OCCc3cccc(CO)n3)cc2)C(=O)S1
InChIInChI=1S/C18H18N2O4S/c21-11-14-3-1-2-13(19-14)8-9-24-15-6-4-12(5-7-15)10-16-17(22)25-18(23)20-16/h1-7,16,21H,8-11H2,(H,20,23)
InChIKeyVNYVUVJVHHYQDE-UHFFFAOYSA-N
XLogP2.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
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 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 70203832) is 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1NC(Cc2ccc(OCCc3cccc(CO)n3)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is VNYVUVJVHHYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-11-14-3-1-2-13(19-14)8-9-24-15-6-4-12(5-7-15)10-16-17(22)25-18(23)20-16/h1-7,16,21H,8-11H2,(H,20,23).
What are the key properties of 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 358.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 70203832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).