5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H17N3O4S — CID 123972310

IUPAC5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC(=NCO)c3ccccn3)cc2)S1
InChIInChI=1S/C18H17N3O4S/c22-11-20-15(14-3-1-2-8-19-14)10-25-13-6-4-12(5-7-13)9-16-17(23)21-18(24)26-16/h1-8,16,22H,9-11H2,(H,21,23,24)
InChIKeyDYRBXUQLYYFTOQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.79
Rot. Bonds7

About 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123972310) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID123972310
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC(=NCO)c3ccccn3)cc2)S1
InChIInChI=1S/C18H17N3O4S/c22-11-20-15(14-3-1-2-8-19-14)10-25-13-6-4-12(5-7-13)9-16-17(23)21-18(24)26-16/h1-8,16,22H,9-11H2,(H,21,23,24)
InChIKeyDYRBXUQLYYFTOQ-UHFFFAOYSA-N
XLogP1.79
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 123972310) is 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCC(=NCO)c3ccccn3)cc2)S1.
What is the InChIKey of 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DYRBXUQLYYFTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-11-20-15(14-3-1-2-8-19-14)10-25-13-6-4-12(5-7-13)9-16-17(23)21-18(24)26-16/h1-8,16,22H,9-11H2,(H,21,23,24).
What are the key properties of 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 371.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(hydroxymethylimino)-2-pyridin-2-ylethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123972310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).