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

C16H14N2O3S — CID 46231656

IUPAC5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccnc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C16H14N2O3S/c1-10-6-7-17-14(8-10)21-12-4-2-11(3-5-12)9-13-15(19)18-16(20)22-13/h2-8,13H,9H2,1H3,(H,18,19,20)
InChIKeyPMEHNBNXPXTZLZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.08
Rot. Bonds4

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

5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46231656) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46231656
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccnc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C16H14N2O3S/c1-10-6-7-17-14(8-10)21-12-4-2-11(3-5-12)9-13-15(19)18-16(20)22-13/h2-8,13H,9H2,1H3,(H,18,19,20)
InChIKeyPMEHNBNXPXTZLZ-UHFFFAOYSA-N
XLogP3.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 46231656) is 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccnc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1.
What is the InChIKey of 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PMEHNBNXPXTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-6-7-17-14(8-10)21-12-4-2-11(3-5-12)9-13-15(19)18-16(20)22-13/h2-8,13H,9H2,1H3,(H,18,19,20).
What are the key properties of 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 314.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46231656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).