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

C19H19N3O3S — CID 88564884

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C(\COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)cn1
InChIInChI=1S/C19H19N3O3S/c1-2-12-5-8-16(21-10-12)15(20)11-25-14-6-3-13(4-7-14)9-17-18(23)22-19(24)26-17/h3-8,10,17,20H,2,9,11H2,1H3,(H,22,23,24)/b20-15+
InChIKeyIAMMKSOBCXIDDU-HMMYKYKNSA-N
MW369.45 g/mol
LogP2.98
Rot. Bonds7

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

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 88564884) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID88564884
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C(\COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)cn1
InChIInChI=1S/C19H19N3O3S/c1-2-12-5-8-16(21-10-12)15(20)11-25-14-6-3-13(4-7-14)9-17-18(23)22-19(24)26-17/h3-8,10,17,20H,2,9,11H2,1H3,(H,22,23,24)/b20-15+
InChIKeyIAMMKSOBCXIDDU-HMMYKYKNSA-N
XLogP2.98
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 88564884) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is [H]/N=C(\COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(CC)cn1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IAMMKSOBCXIDDU-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-12-5-8-16(21-10-12)15(20)11-25-14-6-3-13(4-7-14)9-17-18(23)22-19(24)26-17/h3-8,10,17,20H,2,9,11H2,1H3,(H,22,23,24)/b20-15+.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 369.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88564884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).